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

C21H29N5O6 — CID 56981184

IUPACmethyl (2R)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-2,5-dihydro-1,2-oxazol-4-yl]acetyl]amino]propanoate
SMILES[H]/N=C(\N)c1ccc(C2=C(CC(=O)NC[C@@H](NC(=O)OCCCC)C(=O)OC)CON2)cc1
InChIInChI=1S/C21H29N5O6/c1-3-4-9-31-21(29)25-16(20(28)30-2)11-24-17(27)10-15-12-32-26-18(15)13-5-7-14(8-6-13)19(22)23/h5-8,16,26H,3-4,9-12H2,1-2H3,(H3,22,23)(H,24,27)(H,25,29)/t16-/m1/s1
InChIKeyGIHKFSMLYXKVKJ-MRXNPFEDSA-N
MW447.49 g/mol
LogP0.79
Rot. Bonds11

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

methyl (2R)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-2,5-dihydro-1,2-oxazol-4-yl]acetyl]amino]propanoate (PubChem CID 56981184) has the molecular formula C21H29N5O6 and a molecular weight of 447.49 g/mol. Its IUPAC name is methyl (2R)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-2,5-dihydro-1,2-oxazol-4-yl]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-2,5-dihydro-1,2-oxazol-4-yl]acetyl]amino]propanoate
PubChem CID56981184
Molecular FormulaC21H29N5O6
Molecular Weight447.49 g/mol
Exact Mass447.21
IUPAC Namemethyl (2R)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-2,5-dihydro-1,2-oxazol-4-yl]acetyl]amino]propanoate
SMILES[H]/N=C(\N)c1ccc(C2=C(CC(=O)NC[C@@H](NC(=O)OCCCC)C(=O)OC)CON2)cc1
InChIInChI=1S/C21H29N5O6/c1-3-4-9-31-21(29)25-16(20(28)30-2)11-24-17(27)10-15-12-32-26-18(15)13-5-7-14(8-6-13)19(22)23/h5-8,16,26H,3-4,9-12H2,1-2H3,(H3,22,23)(H,24,27)(H,25,29)/t16-/m1/s1
InChIKeyGIHKFSMLYXKVKJ-MRXNPFEDSA-N
XLogP0.79
TPSA164.86 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 50.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(butoxycarbonylamino)-3-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]propanoic acid;hydrochloride
CID 67623675
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
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 (2S)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropoxycarbonylamino)propanoate
CID 10599531
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 (2R)-2-(butoxycarbonylamino)-3-[[2-[(5R)-3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate
CID 59094827
methyl (2R)-2-(butoxycarbonylamino)butanoate
CID 137445344
4-butoxybenzenecarboximidamide
CID 3015454
methyl 2-(butoxycarbonylamino)-3-hydroxypropanoate
CID 87374830
2-(butoxycarbonylamino)-3-[[2-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoate
CID 18328841
methyl (2S)-3-[[2-[3-(3-aminopropyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(butoxycarbonylamino)propanoate
CID 10786394
methyl (2R)-2-(butoxycarbonylamino)-3-(4-hydroxyphenyl)propanoate
CID 70253873

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-2,5-dihydro-1,2-oxazol-4-yl]acetyl]amino]propanoate?
The IUPAC name of methyl (2R)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-2,5-dihydro-1,2-oxazol-4-yl]acetyl]amino]propanoate (CID 56981184) is methyl (2R)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-2,5-dihydro-1,2-oxazol-4-yl]acetyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-2,5-dihydro-1,2-oxazol-4-yl]acetyl]amino]propanoate?
The canonical SMILES for methyl (2R)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-2,5-dihydro-1,2-oxazol-4-yl]acetyl]amino]propanoate is [H]/N=C(\N)c1ccc(C2=C(CC(=O)NC[C@@H](NC(=O)OCCCC)C(=O)OC)CON2)cc1.
What is the InChIKey of methyl (2R)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-2,5-dihydro-1,2-oxazol-4-yl]acetyl]amino]propanoate?
The InChIKey is GIHKFSMLYXKVKJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H29N5O6/c1-3-4-9-31-21(29)25-16(20(28)30-2)11-24-17(27)10-15-12-32-26-18(15)13-5-7-14(8-6-13)19(22)23/h5-8,16,26H,3-4,9-12H2,1-2H3,(H3,22,23)(H,24,27)(H,25,29)/t16-/m1/s1.
What are the key properties of methyl (2R)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-2,5-dihydro-1,2-oxazol-4-yl]acetyl]amino]propanoate?
methyl (2R)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-2,5-dihydro-1,2-oxazol-4-yl]acetyl]amino]propanoate has a molecular weight of 447.49 g/mol, XLogP of 0.79, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-2,5-dihydro-1,2-oxazol-4-yl]acetyl]amino]propanoate is sourced from PubChem (CID 56981184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).