(3S)-3-[(4-carbamimidoylbenzoyl)amino]-4-[4-(carboxymethoxy)piperidin-1-yl]-4-oxobutanoic acid

C19H24N4O7 — CID 10070740

IUPAC(3S)-3-[(4-carbamimidoylbenzoyl)amino]-4-[4-(carboxymethoxy)piperidin-1-yl]-4-oxobutanoic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)N[C@@H](CC(=O)O)C(=O)N2CCC(OCC(=O)O)CC2)cc1
InChIInChI=1S/C19H24N4O7/c20-17(21)11-1-3-12(4-2-11)18(28)22-14(9-15(24)25)19(29)23-7-5-13(6-8-23)30-10-16(26)27/h1-4,13-14H,5-10H2,(H3,20,21)(H,22,28)(H,24,25)(H,26,27)/t14-/m0/s1
InChIKeyQMKHTVCKBRJDKI-AWEZNQCLSA-N
MW420.42 g/mol
LogP-0.36
Rot. Bonds9

About (3S)-3-[(4-carbamimidoylbenzoyl)amino]-4-[4-(carboxymethoxy)piperidin-1-yl]-4-oxobutanoic acid

(3S)-3-[(4-carbamimidoylbenzoyl)amino]-4-[4-(carboxymethoxy)piperidin-1-yl]-4-oxobutanoic acid (PubChem CID 10070740) has the molecular formula C19H24N4O7 and a molecular weight of 420.42 g/mol. Its IUPAC name is (3S)-3-[(4-carbamimidoylbenzoyl)amino]-4-[4-(carboxymethoxy)piperidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[(4-carbamimidoylbenzoyl)amino]-4-[4-(carboxymethoxy)piperidin-1-yl]-4-oxobutanoic acid
PubChem CID10070740
Molecular FormulaC19H24N4O7
Molecular Weight420.42 g/mol
Exact Mass420.16
IUPAC Name(3S)-3-[(4-carbamimidoylbenzoyl)amino]-4-[4-(carboxymethoxy)piperidin-1-yl]-4-oxobutanoic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)N[C@@H](CC(=O)O)C(=O)N2CCC(OCC(=O)O)CC2)cc1
InChIInChI=1S/C19H24N4O7/c20-17(21)11-1-3-12(4-2-11)18(28)22-14(9-15(24)25)19(29)23-7-5-13(6-8-23)30-10-16(26)27/h1-4,13-14H,5-10H2,(H3,20,21)(H,22,28)(H,24,25)(H,26,27)/t14-/m0/s1
InChIKeyQMKHTVCKBRJDKI-AWEZNQCLSA-N
XLogP-0.36
TPSA183.11 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 5-0.36
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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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-carbamimidoylbenzoyl)amino]-4-[4-(carboxymethoxy)piperidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[(4-carbamimidoylbenzoyl)amino]-4-[4-(carboxymethoxy)piperidin-1-yl]-4-oxobutanoic acid (CID 10070740) is (3S)-3-[(4-carbamimidoylbenzoyl)amino]-4-[4-(carboxymethoxy)piperidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[(4-carbamimidoylbenzoyl)amino]-4-[4-(carboxymethoxy)piperidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[(4-carbamimidoylbenzoyl)amino]-4-[4-(carboxymethoxy)piperidin-1-yl]-4-oxobutanoic acid is [H]/N=C(\N)c1ccc(C(=O)N[C@@H](CC(=O)O)C(=O)N2CCC(OCC(=O)O)CC2)cc1.
What is the InChIKey of (3S)-3-[(4-carbamimidoylbenzoyl)amino]-4-[4-(carboxymethoxy)piperidin-1-yl]-4-oxobutanoic acid?
The InChIKey is QMKHTVCKBRJDKI-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H24N4O7/c20-17(21)11-1-3-12(4-2-11)18(28)22-14(9-15(24)25)19(29)23-7-5-13(6-8-23)30-10-16(26)27/h1-4,13-14H,5-10H2,(H3,20,21)(H,22,28)(H,24,25)(H,26,27)/t14-/m0/s1.
What are the key properties of (3S)-3-[(4-carbamimidoylbenzoyl)amino]-4-[4-(carboxymethoxy)piperidin-1-yl]-4-oxobutanoic acid?
(3S)-3-[(4-carbamimidoylbenzoyl)amino]-4-[4-(carboxymethoxy)piperidin-1-yl]-4-oxobutanoic acid has a molecular weight of 420.42 g/mol, XLogP of -0.36, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-carbamimidoylbenzoyl)amino]-4-[4-(carboxymethoxy)piperidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 10070740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).