(3S)-3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-pyridin-3-ylpropanoic acid

C19H21N5O4 — CID 15223440

IUPAC(3S)-3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-pyridin-3-ylpropanoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCC(=O)N[C@@H](CC(=O)O)c2cccnc2)cc1
InChIInChI=1S/C19H21N5O4/c20-19(21)12-3-5-14(6-4-12)23-16(25)7-8-17(26)24-15(10-18(27)28)13-2-1-9-22-11-13/h1-6,9,11,15H,7-8,10H2,(H3,20,21)(H,23,25)(H,24,26)(H,27,28)/t15-/m0/s1
InChIKeyJOSWQKWFNFWNAP-HNNXBMFYSA-N
MW383.41 g/mol
LogP1.42
Rot. Bonds9

About (3S)-3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-pyridin-3-ylpropanoic acid

(3S)-3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-pyridin-3-ylpropanoic acid (PubChem CID 15223440) has the molecular formula C19H21N5O4 and a molecular weight of 383.41 g/mol. Its IUPAC name is (3S)-3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-pyridin-3-ylpropanoic acid
PubChem CID15223440
Molecular FormulaC19H21N5O4
Molecular Weight383.41 g/mol
Exact Mass383.16
IUPAC Name(3S)-3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-pyridin-3-ylpropanoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCC(=O)N[C@@H](CC(=O)O)c2cccnc2)cc1
InChIInChI=1S/C19H21N5O4/c20-19(21)12-3-5-14(6-4-12)23-16(25)7-8-17(26)24-15(10-18(27)28)13-2-1-9-22-11-13/h1-6,9,11,15H,7-8,10H2,(H3,20,21)(H,23,25)(H,24,26)(H,27,28)/t15-/m0/s1
InChIKeyJOSWQKWFNFWNAP-HNNXBMFYSA-N
XLogP1.42
TPSA158.26 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 51.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-pyridin-3-ylpropanoic acid?
The IUPAC name of (3S)-3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-pyridin-3-ylpropanoic acid (CID 15223440) is (3S)-3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for (3S)-3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for (3S)-3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-pyridin-3-ylpropanoic acid is [H]/N=C(\N)c1ccc(NC(=O)CCC(=O)N[C@@H](CC(=O)O)c2cccnc2)cc1.
What is the InChIKey of (3S)-3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-pyridin-3-ylpropanoic acid?
The InChIKey is JOSWQKWFNFWNAP-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H21N5O4/c20-19(21)12-3-5-14(6-4-12)23-16(25)7-8-17(26)24-15(10-18(27)28)13-2-1-9-22-11-13/h1-6,9,11,15H,7-8,10H2,(H3,20,21)(H,23,25)(H,24,26)(H,27,28)/t15-/m0/s1.
What are the key properties of (3S)-3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-pyridin-3-ylpropanoic acid?
(3S)-3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 383.41 g/mol, XLogP of 1.42, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 15223440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).