2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperazin-1-yl]acetic acid

C17H23N5O4 — CID 57289796

IUPAC2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperazin-1-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)N[C@@H](C)C(=O)N2CCN(CC(=O)O)CC2)cc1
InChIInChI=1S/C17H23N5O4/c1-11(17(26)22-8-6-21(7-9-22)10-14(23)24)20-16(25)13-4-2-12(3-5-13)15(18)19/h2-5,11H,6-10H2,1H3,(H3,18,19)(H,20,25)(H,23,24)/t11-/m0/s1
InChIKeySPDJZLZSACYTPM-NSHDSACASA-N
MW361.40 g/mol
LogP-0.68
Rot. Bonds6

About 2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperazin-1-yl]acetic acid

2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperazin-1-yl]acetic acid (PubChem CID 57289796) has the molecular formula C17H23N5O4 and a molecular weight of 361.40 g/mol. Its IUPAC name is 2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperazin-1-yl]acetic acid
PubChem CID57289796
Molecular FormulaC17H23N5O4
Molecular Weight361.40 g/mol
Exact Mass361.18
IUPAC Name2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperazin-1-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)N[C@@H](C)C(=O)N2CCN(CC(=O)O)CC2)cc1
InChIInChI=1S/C17H23N5O4/c1-11(17(26)22-8-6-21(7-9-22)10-14(23)24)20-16(25)13-4-2-12(3-5-13)15(18)19/h2-5,11H,6-10H2,1H3,(H3,18,19)(H,20,25)(H,23,24)/t11-/m0/s1
InChIKeySPDJZLZSACYTPM-NSHDSACASA-N
XLogP-0.68
TPSA139.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 5-0.68
H-Bond Donors ≤ 54
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 2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperazin-1-yl]acetic acid (CID 57289796) is 2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperazin-1-yl]acetic acid is [H]/N=C(\N)c1ccc(C(=O)N[C@@H](C)C(=O)N2CCN(CC(=O)O)CC2)cc1.
What is the InChIKey of 2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperazin-1-yl]acetic acid?
The InChIKey is SPDJZLZSACYTPM-NSHDSACASA-N. The full InChI is InChI=1S/C17H23N5O4/c1-11(17(26)22-8-6-21(7-9-22)10-14(23)24)20-16(25)13-4-2-12(3-5-13)15(18)19/h2-5,11H,6-10H2,1H3,(H3,18,19)(H,20,25)(H,23,24)/t11-/m0/s1.
What are the key properties of 2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperazin-1-yl]acetic acid?
2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperazin-1-yl]acetic acid has a molecular weight of 361.40 g/mol, XLogP of -0.68, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 57289796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).