(2S)-2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-3-(carboxymethyl)-2-oxopiperazin-1-yl]propanoic acid

C19H23N5O7 — CID 70045546

IUPAC(2S)-2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-3-(carboxymethyl)-2-oxopiperazin-1-yl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NCC(=O)N2CCN([C@@H](C)C(=O)O)C(=O)C2CC(=O)O)cc1
InChIInChI=1S/C19H23N5O7/c1-10(19(30)31)23-6-7-24(13(18(23)29)8-15(26)27)14(25)9-22-17(28)12-4-2-11(3-5-12)16(20)21/h2-5,10,13H,6-9H2,1H3,(H3,20,21)(H,22,28)(H,26,27)(H,30,31)/t10-,13?/m0/s1
InChIKeyLTEFDGBGIULWQG-NKUHCKNESA-N
MW433.42 g/mol
LogP-1.31
Rot. Bonds8

About (2S)-2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-3-(carboxymethyl)-2-oxopiperazin-1-yl]propanoic acid

(2S)-2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-3-(carboxymethyl)-2-oxopiperazin-1-yl]propanoic acid (PubChem CID 70045546) has the molecular formula C19H23N5O7 and a molecular weight of 433.42 g/mol. Its IUPAC name is (2S)-2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-3-(carboxymethyl)-2-oxopiperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-3-(carboxymethyl)-2-oxopiperazin-1-yl]propanoic acid
PubChem CID70045546
Molecular FormulaC19H23N5O7
Molecular Weight433.42 g/mol
Exact Mass433.16
IUPAC Name(2S)-2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-3-(carboxymethyl)-2-oxopiperazin-1-yl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NCC(=O)N2CCN([C@@H](C)C(=O)O)C(=O)C2CC(=O)O)cc1
InChIInChI=1S/C19H23N5O7/c1-10(19(30)31)23-6-7-24(13(18(23)29)8-15(26)27)14(25)9-22-17(28)12-4-2-11(3-5-12)16(20)21/h2-5,10,13H,6-9H2,1H3,(H3,20,21)(H,22,28)(H,26,27)(H,30,31)/t10-,13?/m0/s1
InChIKeyLTEFDGBGIULWQG-NKUHCKNESA-N
XLogP-1.31
TPSA194.19 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 5-1.31
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

(2S)-2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-3-(carboxymethyl)-2-oxopiperazin-1-yl]-3-phenylpropanoic acid
CID 70043259
2-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-(2-methoxy-2-oxoethyl)-3-oxopiperazin-2-yl]acetic acid
CID 10670418
2-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-oxopiperazin-2-yl]acetic acid
CID 10505176
2-[(3S)-3-(aminomethyl)-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid;dihydrochloride
CID 70047796
2-[(3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-4-[2-[(4-carbamoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid
CID 10962793
2-[(3S)-3-[3-(4-carbamimidoylanilino)-3-oxopropyl]-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid
CID 67707324
2-[(3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-4-[2-[[4-(N'-methoxycarbonylcarbamimidoyl)benzoyl]amino]acetyl]-2-oxopiperazin-1-yl]acetic acid
CID 70048096
[2-[3-benzyl-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetyl]oxymethyl 2,2-dimethylpropanoate
CID 54464068
2-[3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-2-oxo-4-[2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]acetic acid
CID 57017027
2-[7-[(4-carbamimidoylbenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoic acid
CID 70085230
3-[4-[2-[(4-carbamimidoylbenzoyl)amino]ethyl]-2,3-dioxopiperazin-1-yl]-3-(4-methylphenyl)propanoic acid
CID 22122240
2-[3-butan-2-yl-4-[2-[[4-(diaminomethylideneamino)benzoyl]amino]acetyl]-2-oxopiperazin-1-yl]acetic acid
CID 19094636

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-3-(carboxymethyl)-2-oxopiperazin-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-3-(carboxymethyl)-2-oxopiperazin-1-yl]propanoic acid (CID 70045546) is (2S)-2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-3-(carboxymethyl)-2-oxopiperazin-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-3-(carboxymethyl)-2-oxopiperazin-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-3-(carboxymethyl)-2-oxopiperazin-1-yl]propanoic acid is [H]/N=C(\N)c1ccc(C(=O)NCC(=O)N2CCN([C@@H](C)C(=O)O)C(=O)C2CC(=O)O)cc1.
What is the InChIKey of (2S)-2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-3-(carboxymethyl)-2-oxopiperazin-1-yl]propanoic acid?
The InChIKey is LTEFDGBGIULWQG-NKUHCKNESA-N. The full InChI is InChI=1S/C19H23N5O7/c1-10(19(30)31)23-6-7-24(13(18(23)29)8-15(26)27)14(25)9-22-17(28)12-4-2-11(3-5-12)16(20)21/h2-5,10,13H,6-9H2,1H3,(H3,20,21)(H,22,28)(H,26,27)(H,30,31)/t10-,13?/m0/s1.
What are the key properties of (2S)-2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-3-(carboxymethyl)-2-oxopiperazin-1-yl]propanoic acid?
(2S)-2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-3-(carboxymethyl)-2-oxopiperazin-1-yl]propanoic acid has a molecular weight of 433.42 g/mol, XLogP of -1.31, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-3-(carboxymethyl)-2-oxopiperazin-1-yl]propanoic acid is sourced from PubChem (CID 70045546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).