(2S)-3-[[2-[(3R,5S)-3-(4-carbamimidoylphenyl)-2-methyl-1,2-oxazolidin-5-yl]acetyl]amino]-2-[(2-methylphenyl)sulfonylamino]propanoic acid;hydrochloride

C23H30ClN5O6S — CID 10347226

IUPAC(2S)-3-[[2-[(3R,5S)-3-(4-carbamimidoylphenyl)-2-methyl-1,2-oxazolidin-5-yl]acetyl]amino]-2-[(2-methylphenyl)sulfonylamino]propanoic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc([C@H]2C[C@@H](CC(=O)NC[C@H](NS(=O)(=O)c3ccccc3C)C(=O)O)ON2C)cc1
InChIInChI=1S/C23H29N5O6S.ClH/c1-14-5-3-4-6-20(14)35(32,33)27-18(23(30)31)13-26-21(29)12-17-11-19(28(2)34-17)15-7-9-16(10-8-15)22(24)25;/h3-10,17-19,27H,11-13H2,1-2H3,(H3,24,25)(H,26,29)(H,30,31);1H/t17-,18-,19+;/m0./s1
InChIKeyNDWNNTBFCINNLO-OXJRKUMDSA-N
MW540.04 g/mol
LogP1.32
Rot. Bonds10

About (2S)-3-[[2-[(3R,5S)-3-(4-carbamimidoylphenyl)-2-methyl-1,2-oxazolidin-5-yl]acetyl]amino]-2-[(2-methylphenyl)sulfonylamino]propanoic acid;hydrochloride

(2S)-3-[[2-[(3R,5S)-3-(4-carbamimidoylphenyl)-2-methyl-1,2-oxazolidin-5-yl]acetyl]amino]-2-[(2-methylphenyl)sulfonylamino]propanoic acid;hydrochloride (PubChem CID 10347226) has the molecular formula C23H30ClN5O6S and a molecular weight of 540.04 g/mol. Its IUPAC name is (2S)-3-[[2-[(3R,5S)-3-(4-carbamimidoylphenyl)-2-methyl-1,2-oxazolidin-5-yl]acetyl]amino]-2-[(2-methylphenyl)sulfonylamino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-3-[[2-[(3R,5S)-3-(4-carbamimidoylphenyl)-2-methyl-1,2-oxazolidin-5-yl]acetyl]amino]-2-[(2-methylphenyl)sulfonylamino]propanoic acid;hydrochloride
PubChem CID10347226
Molecular FormulaC23H30ClN5O6S
Molecular Weight540.04 g/mol
Exact Mass539.16
IUPAC Name(2S)-3-[[2-[(3R,5S)-3-(4-carbamimidoylphenyl)-2-methyl-1,2-oxazolidin-5-yl]acetyl]amino]-2-[(2-methylphenyl)sulfonylamino]propanoic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc([C@H]2C[C@@H](CC(=O)NC[C@H](NS(=O)(=O)c3ccccc3C)C(=O)O)ON2C)cc1
InChIInChI=1S/C23H29N5O6S.ClH/c1-14-5-3-4-6-20(14)35(32,33)27-18(23(30)31)13-26-21(29)12-17-11-19(28(2)34-17)15-7-9-16(10-8-15)22(24)25;/h3-10,17-19,27H,11-13H2,1-2H3,(H3,24,25)(H,26,29)(H,30,31);1H/t17-,18-,19+;/m0./s1
InChIKeyNDWNNTBFCINNLO-OXJRKUMDSA-N
XLogP1.32
TPSA174.91 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.04
LogP ≤ 51.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(2-methylphenyl)sulfonylamino]propanoate
CID 10625235
methyl (2S)-3-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-2-propan-2-yl-1,2-oxazolidin-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoate;2,2,2-trifluoroacetic acid
CID 67562337
(2S)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 10792564
methyl (2S)-3-[[2-[(4S,6R)-4-(4-carbamimidoylphenyl)-3-methyl-2-oxo-1,3-oxazinan-6-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoate;2,2,2-trifluoroacetic acid
CID 67563031
methyl (2S)-3-[[2-[(4R,6S)-4-(4-methanehydrazonoylphenyl)-3-methyl-2-oxo-1,3-oxazinan-6-yl]acetyl]amino]-2-[(2-methylphenyl)sulfonylamino]propanoate;hydrochloride
CID 67563380
(2S)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 70191314
3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 18794161
3-[4-(4-carbamimidoylphenoxy)butanoylamino]-2-[(2-methoxyphenyl)sulfonylamino]propanoic acid
CID 18794162
2-(benzenesulfonamido)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]propanoic acid
CID 18794035
(2S)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropylsulfamoylamino)propanoic acid
CID 10528274
(2R)-3-hydroxy-2-[(2-methylphenyl)sulfonylamino]propanoic acid
CID 80750989
2-(butoxycarbonylamino)-3-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]propanoic acid;hydrochloride
CID 67623675

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[2-[(3R,5S)-3-(4-carbamimidoylphenyl)-2-methyl-1,2-oxazolidin-5-yl]acetyl]amino]-2-[(2-methylphenyl)sulfonylamino]propanoic acid;hydrochloride?
The IUPAC name of (2S)-3-[[2-[(3R,5S)-3-(4-carbamimidoylphenyl)-2-methyl-1,2-oxazolidin-5-yl]acetyl]amino]-2-[(2-methylphenyl)sulfonylamino]propanoic acid;hydrochloride (CID 10347226) is (2S)-3-[[2-[(3R,5S)-3-(4-carbamimidoylphenyl)-2-methyl-1,2-oxazolidin-5-yl]acetyl]amino]-2-[(2-methylphenyl)sulfonylamino]propanoic acid;hydrochloride.
What is the SMILES notation for (2S)-3-[[2-[(3R,5S)-3-(4-carbamimidoylphenyl)-2-methyl-1,2-oxazolidin-5-yl]acetyl]amino]-2-[(2-methylphenyl)sulfonylamino]propanoic acid;hydrochloride?
The canonical SMILES for (2S)-3-[[2-[(3R,5S)-3-(4-carbamimidoylphenyl)-2-methyl-1,2-oxazolidin-5-yl]acetyl]amino]-2-[(2-methylphenyl)sulfonylamino]propanoic acid;hydrochloride is Cl.[H]/N=C(\N)c1ccc([C@H]2C[C@@H](CC(=O)NC[C@H](NS(=O)(=O)c3ccccc3C)C(=O)O)ON2C)cc1.
What is the InChIKey of (2S)-3-[[2-[(3R,5S)-3-(4-carbamimidoylphenyl)-2-methyl-1,2-oxazolidin-5-yl]acetyl]amino]-2-[(2-methylphenyl)sulfonylamino]propanoic acid;hydrochloride?
The InChIKey is NDWNNTBFCINNLO-OXJRKUMDSA-N. The full InChI is InChI=1S/C23H29N5O6S.ClH/c1-14-5-3-4-6-20(14)35(32,33)27-18(23(30)31)13-26-21(29)12-17-11-19(28(2)34-17)15-7-9-16(10-8-15)22(24)25;/h3-10,17-19,27H,11-13H2,1-2H3,(H3,24,25)(H,26,29)(H,30,31);1H/t17-,18-,19+;/m0./s1.
What are the key properties of (2S)-3-[[2-[(3R,5S)-3-(4-carbamimidoylphenyl)-2-methyl-1,2-oxazolidin-5-yl]acetyl]amino]-2-[(2-methylphenyl)sulfonylamino]propanoic acid;hydrochloride?
(2S)-3-[[2-[(3R,5S)-3-(4-carbamimidoylphenyl)-2-methyl-1,2-oxazolidin-5-yl]acetyl]amino]-2-[(2-methylphenyl)sulfonylamino]propanoic acid;hydrochloride has a molecular weight of 540.04 g/mol, XLogP of 1.32, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[2-[(3R,5S)-3-(4-carbamimidoylphenyl)-2-methyl-1,2-oxazolidin-5-yl]acetyl]amino]-2-[(2-methylphenyl)sulfonylamino]propanoic acid;hydrochloride is sourced from PubChem (CID 10347226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).