2-[[(1S)-5-amino-1-carboxypentyl]-prop-2-enoylamino]propanedioic acid

C12H18N2O7 — CID 141447333

IUPAC2-[[(1S)-5-amino-1-carboxypentyl]-prop-2-enoylamino]propanedioic acid
SMILESC=CC(=O)N(C(C(=O)O)C(=O)O)[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C12H18N2O7/c1-2-8(15)14(9(11(18)19)12(20)21)7(10(16)17)5-3-4-6-13/h2,7,9H,1,3-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-/m0/s1
InChIKeyLVVJKOBLIOORIH-ZETCQYMHSA-N
MW302.28 g/mol
LogP-0.88
Rot. Bonds10

About 2-[[(1S)-5-amino-1-carboxypentyl]-prop-2-enoylamino]propanedioic acid

2-[[(1S)-5-amino-1-carboxypentyl]-prop-2-enoylamino]propanedioic acid (PubChem CID 141447333) has the molecular formula C12H18N2O7 and a molecular weight of 302.28 g/mol. Its IUPAC name is 2-[[(1S)-5-amino-1-carboxypentyl]-prop-2-enoylamino]propanedioic acid.

Molecular Properties

Compound Name2-[[(1S)-5-amino-1-carboxypentyl]-prop-2-enoylamino]propanedioic acid
PubChem CID141447333
Molecular FormulaC12H18N2O7
Molecular Weight302.28 g/mol
Exact Mass302.11
IUPAC Name2-[[(1S)-5-amino-1-carboxypentyl]-prop-2-enoylamino]propanedioic acid
SMILESC=CC(=O)N(C(C(=O)O)C(=O)O)[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C12H18N2O7/c1-2-8(15)14(9(11(18)19)12(20)21)7(10(16)17)5-3-4-6-13/h2,7,9H,1,3-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-/m0/s1
InChIKeyLVVJKOBLIOORIH-ZETCQYMHSA-N
XLogP-0.88
TPSA158.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 5-0.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-amino-2-(diiodoamino)hexanoic acid
CID 175237266
(2S)-6-amino-2-[di(propan-2-yl)amino]hexanoic acid
CID 150108342
6-amino-2-[bis(2-phosphonobut-3-enyl)amino]hexanoic acid
CID 87492563
(2S)-6-amino-2-[ethyl(methyl)amino]hexanoic acid
CID 149149504
buta-1,3-diene;2,6-diaminohexanoic acid
CID 167473831
(2S)-6-amino-2-(dinitroamino)hexanoic acid
CID 87748918
(2S)-6-amino-2-[hydroxy(phosphono)amino]hexanoic acid
CID 54536172
8-amino-3-(diiodoamino)octan-2-one
CID 88698976
(2S)-6-amino-2-[methyl(propyl)amino]hexanoic acid
CID 150390621
(2S)-6-amino-2-[hydroxy(phosphonomethyl)amino]hexanoic acid
CID 25153752
(2S)-6-amino-2-[(2-deuterioacetyl)-methylamino]hexanoic acid
CID 153428240
(2S)-6-amino-2-(dipentylamino)hexanoic acid
CID 57295047

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-5-amino-1-carboxypentyl]-prop-2-enoylamino]propanedioic acid?
The IUPAC name of 2-[[(1S)-5-amino-1-carboxypentyl]-prop-2-enoylamino]propanedioic acid (CID 141447333) is 2-[[(1S)-5-amino-1-carboxypentyl]-prop-2-enoylamino]propanedioic acid.
What is the SMILES notation for 2-[[(1S)-5-amino-1-carboxypentyl]-prop-2-enoylamino]propanedioic acid?
The canonical SMILES for 2-[[(1S)-5-amino-1-carboxypentyl]-prop-2-enoylamino]propanedioic acid is C=CC(=O)N(C(C(=O)O)C(=O)O)[C@@H](CCCCN)C(=O)O.
What is the InChIKey of 2-[[(1S)-5-amino-1-carboxypentyl]-prop-2-enoylamino]propanedioic acid?
The InChIKey is LVVJKOBLIOORIH-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H18N2O7/c1-2-8(15)14(9(11(18)19)12(20)21)7(10(16)17)5-3-4-6-13/h2,7,9H,1,3-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-/m0/s1.
What are the key properties of 2-[[(1S)-5-amino-1-carboxypentyl]-prop-2-enoylamino]propanedioic acid?
2-[[(1S)-5-amino-1-carboxypentyl]-prop-2-enoylamino]propanedioic acid has a molecular weight of 302.28 g/mol, XLogP of -0.88, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-5-amino-1-carboxypentyl]-prop-2-enoylamino]propanedioic acid is sourced from PubChem (CID 141447333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).