(2S)-2-[3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propanoylamino]-3-(3-methylimidazol-4-yl)propanoic acid

C14H23N7O4 — CID 53492412

IUPAC(2S)-2-[3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propanoylamino]-3-(3-methylimidazol-4-yl)propanoic acid
SMILES[H]/N=C(\N)N(C)CC(=O)NCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O
InChIInChI=1S/C14H23N7O4/c1-20(14(15)16)7-12(23)18-4-3-11(22)19-10(13(24)25)5-9-6-17-8-21(9)2/h6,8,10H,3-5,7H2,1-2H3,(H3,15,16)(H,18,23)(H,19,22)(H,24,25)/t10-/m0/s1
InChIKeyOEEMWKDNEYOAOW-JTQLQIEISA-N
MW353.38 g/mol
LogP-2.14
Rot. Bonds9

About (2S)-2-[3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propanoylamino]-3-(3-methylimidazol-4-yl)propanoic acid

(2S)-2-[3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propanoylamino]-3-(3-methylimidazol-4-yl)propanoic acid (PubChem CID 53492412) has the molecular formula C14H23N7O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is (2S)-2-[3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propanoylamino]-3-(3-methylimidazol-4-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propanoylamino]-3-(3-methylimidazol-4-yl)propanoic acid
PubChem CID53492412
Molecular FormulaC14H23N7O4
Molecular Weight353.38 g/mol
Exact Mass353.18
IUPAC Name(2S)-2-[3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propanoylamino]-3-(3-methylimidazol-4-yl)propanoic acid
SMILES[H]/N=C(\N)N(C)CC(=O)NCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O
InChIInChI=1S/C14H23N7O4/c1-20(14(15)16)7-12(23)18-4-3-11(22)19-10(13(24)25)5-9-6-17-8-21(9)2/h6,8,10H,3-5,7H2,1-2H3,(H3,15,16)(H,18,23)(H,19,22)(H,24,25)/t10-/m0/s1
InChIKeyOEEMWKDNEYOAOW-JTQLQIEISA-N
XLogP-2.14
TPSA166.43 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 5-2.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

(2R)-2-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]-3-sulfanylpropanoic acid
CID 58468427
(2S)-2-[[(E)-2-methylbut-2-enoyl]amino]-3-(3-methylimidazol-4-yl)propanoic acid
CID 25206684
(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid
CID 67703673
(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7018763
2-amino-3-(3-methylimidazol-4-yl)propanoic acid;2-methyl-3-(3-methylimidazol-4-yl)propanoic acid
CID 158192593
2-[(2-amino-3-phenylpropanoyl)amino]-3-(3-methylimidazol-4-yl)propanoic acid
CID 70506411
copper bis((2S)-2-[(2-aminoacetyl)amino]-3-(3-methylimidazol-4-yl)propanoate)
CID 20821114
3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide
CID 10594934
(2S)-2-amino-4-[3-(3-methylimidazol-4-yl)propanoylamino]butanoic acid
CID 70945512
(2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 10221026
2-(3-methylimidazol-4-yl)ethylurea
CID 141391466
(5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]ethyl-methylamino]ethyl]icosa-5,8,11,14,17-pentaenamide
CID 71465585

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propanoylamino]-3-(3-methylimidazol-4-yl)propanoic acid?
The IUPAC name of (2S)-2-[3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propanoylamino]-3-(3-methylimidazol-4-yl)propanoic acid (CID 53492412) is (2S)-2-[3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propanoylamino]-3-(3-methylimidazol-4-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propanoylamino]-3-(3-methylimidazol-4-yl)propanoic acid?
The canonical SMILES for (2S)-2-[3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propanoylamino]-3-(3-methylimidazol-4-yl)propanoic acid is [H]/N=C(\N)N(C)CC(=O)NCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O.
What is the InChIKey of (2S)-2-[3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propanoylamino]-3-(3-methylimidazol-4-yl)propanoic acid?
The InChIKey is OEEMWKDNEYOAOW-JTQLQIEISA-N. The full InChI is InChI=1S/C14H23N7O4/c1-20(14(15)16)7-12(23)18-4-3-11(22)19-10(13(24)25)5-9-6-17-8-21(9)2/h6,8,10H,3-5,7H2,1-2H3,(H3,15,16)(H,18,23)(H,19,22)(H,24,25)/t10-/m0/s1.
What are the key properties of (2S)-2-[3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propanoylamino]-3-(3-methylimidazol-4-yl)propanoic acid?
(2S)-2-[3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propanoylamino]-3-(3-methylimidazol-4-yl)propanoic acid has a molecular weight of 353.38 g/mol, XLogP of -2.14, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propanoylamino]-3-(3-methylimidazol-4-yl)propanoic acid is sourced from PubChem (CID 53492412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).