methyl (2S)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropoxycarbonylamino)propanoate

C21H29N5O6 — CID 10599531

IUPACmethyl (2S)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropoxycarbonylamino)propanoate
SMILES[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NC[C@H](NC(=O)OCC(C)C)C(=O)OC)C2)cc1
InChIInChI=1S/C21H29N5O6/c1-12(2)11-31-21(29)25-17(20(28)30-3)10-24-18(27)9-15-8-16(26-32-15)13-4-6-14(7-5-13)19(22)23/h4-7,12,15,17H,8-11H2,1-3H3,(H3,22,23)(H,24,27)(H,25,29)/t15?,17-/m0/s1
InChIKeyZFEXJOFILYFKOV-LWKPJOBUSA-N
MW447.49 g/mol
LogP0.89
Rot. Bonds10

About methyl (2S)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropoxycarbonylamino)propanoate

methyl (2S)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropoxycarbonylamino)propanoate (PubChem CID 10599531) has the molecular formula C21H29N5O6 and a molecular weight of 447.49 g/mol. Its IUPAC name is methyl (2S)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropoxycarbonylamino)propanoate
PubChem CID10599531
Molecular FormulaC21H29N5O6
Molecular Weight447.49 g/mol
Exact Mass447.21
IUPAC Namemethyl (2S)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropoxycarbonylamino)propanoate
SMILES[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NC[C@H](NC(=O)OCC(C)C)C(=O)OC)C2)cc1
InChIInChI=1S/C21H29N5O6/c1-12(2)11-31-21(29)25-17(20(28)30-3)10-24-18(27)9-15-8-16(26-32-15)13-4-6-14(7-5-13)19(22)23/h4-7,12,15,17H,8-11H2,1-3H3,(H3,22,23)(H,24,27)(H,25,29)/t15?,17-/m0/s1
InChIKeyZFEXJOFILYFKOV-LWKPJOBUSA-N
XLogP0.89
TPSA165.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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)-2-(but-3-enoxycarbonylamino)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate
CID 10527308
2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-methyl-3-oxobutyl)acetamide
CID 20662942
methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoate
CID 146365695
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
(2S)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropylsulfamoylamino)propanoic acid
CID 10528274
2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-ethenylbut-3-enyl)acetamide
CID 59086473
benzenesulfonic acid;(2S)-2-(butoxycarbonylamino)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid
CID 10483572
methyl 2-[[(3-bromo-1H-indol-2-yl)-hydroxymethyl]amino]-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate
CID 146365711
3-[[2-[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid
CID 10687020
2-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-methyl-3-oxobutyl)acetamide
CID 135723112
3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid;hydrochloride
CID 10247583
[(E)-[amino-[4-[5-[2-[(2-methyl-3-oxobutyl)amino]-2-oxoethyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methylidene]amino] acetate
CID 91238871

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropoxycarbonylamino)propanoate?
The IUPAC name of methyl (2S)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropoxycarbonylamino)propanoate (CID 10599531) is methyl (2S)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropoxycarbonylamino)propanoate?
The canonical SMILES for methyl (2S)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropoxycarbonylamino)propanoate is [H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NC[C@H](NC(=O)OCC(C)C)C(=O)OC)C2)cc1.
What is the InChIKey of methyl (2S)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropoxycarbonylamino)propanoate?
The InChIKey is ZFEXJOFILYFKOV-LWKPJOBUSA-N. The full InChI is InChI=1S/C21H29N5O6/c1-12(2)11-31-21(29)25-17(20(28)30-3)10-24-18(27)9-15-8-16(26-32-15)13-4-6-14(7-5-13)19(22)23/h4-7,12,15,17H,8-11H2,1-3H3,(H3,22,23)(H,24,27)(H,25,29)/t15?,17-/m0/s1.
What are the key properties of methyl (2S)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropoxycarbonylamino)propanoate?
methyl (2S)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropoxycarbonylamino)propanoate has a molecular weight of 447.49 g/mol, XLogP of 0.89, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropoxycarbonylamino)propanoate is sourced from PubChem (CID 10599531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).