(2S)-2-[[(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoyl]amino]-2-phenylacetic acid

C20H22N4O4 — CID 11222781

IUPAC(2S)-2-[[(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoyl]amino]-2-phenylacetic acid
SMILES[H]/N=C(\N)c1ccc(C[C@H](NC(C)=O)C(=O)N[C@H](C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C20H22N4O4/c1-12(25)23-16(11-13-7-9-15(10-8-13)18(21)22)19(26)24-17(20(27)28)14-5-3-2-4-6-14/h2-10,16-17H,11H2,1H3,(H3,21,22)(H,23,25)(H,24,26)(H,27,28)/t16-,17-/m0/s1
InChIKeyYMQQIROFGQILCK-IRXDYDNUSA-N
MW382.42 g/mol
LogP0.96
Rot. Bonds8

About (2S)-2-[[(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoyl]amino]-2-phenylacetic acid

(2S)-2-[[(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoyl]amino]-2-phenylacetic acid (PubChem CID 11222781) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoyl]amino]-2-phenylacetic acid
PubChem CID11222781
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Name(2S)-2-[[(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoyl]amino]-2-phenylacetic acid
SMILES[H]/N=C(\N)c1ccc(C[C@H](NC(C)=O)C(=O)N[C@H](C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C20H22N4O4/c1-12(25)23-16(11-13-7-9-15(10-8-13)18(21)22)19(26)24-17(20(27)28)14-5-3-2-4-6-14/h2-10,16-17H,11H2,1H3,(H3,21,22)(H,23,25)(H,24,26)(H,27,28)/t16-,17-/m0/s1
InChIKeyYMQQIROFGQILCK-IRXDYDNUSA-N
XLogP0.96
TPSA145.37 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 50.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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

(2S)-2-[[(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoyl]amino]-2-cyclohexylacetic acid;2-(trimethylazaniumyl)acetate
CID 87869811
(2S)-6-amino-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[[(2S)-3-(4-carbamimidoylphenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]hexanamide
CID 122193308
2-[(2-acetamidoacetyl)amino]-N-(4-carbamimidoylphenyl)-3-(4-phenylphenyl)propanamide
CID 143157334
2-(4-carbamimidoylphenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 139908653
2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 15923651
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
acetic acid;(2S)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxyphenyl)acetyl]amino]-2-phenylacetic acid
CID 70280861
4-carbamimidoyl-N-(1-oxo-1,3-diphenylpropan-2-yl)benzamide
CID 174325518
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-phenylacetic acid
CID 169433659
(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid;2-methylpropan-1-amine
CID 172846571
(2S)-3-(4-carbamimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23569520
2-[(2-acetamido-3-phenylpropanoyl)amino]-3-hydroxy-3-phenylpropanoic acid
CID 173435032

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoyl]amino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoyl]amino]-2-phenylacetic acid (CID 11222781) is (2S)-2-[[(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoyl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoyl]amino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoyl]amino]-2-phenylacetic acid is [H]/N=C(\N)c1ccc(C[C@H](NC(C)=O)C(=O)N[C@H](C(=O)O)c2ccccc2)cc1.
What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoyl]amino]-2-phenylacetic acid?
The InChIKey is YMQQIROFGQILCK-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-12(25)23-16(11-13-7-9-15(10-8-13)18(21)22)19(26)24-17(20(27)28)14-5-3-2-4-6-14/h2-10,16-17H,11H2,1H3,(H3,21,22)(H,23,25)(H,24,26)(H,27,28)/t16-,17-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoyl]amino]-2-phenylacetic acid?
(2S)-2-[[(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoyl]amino]-2-phenylacetic acid has a molecular weight of 382.42 g/mol, XLogP of 0.96, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 11222781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).