(2S)-6-amino-2-(prop-2-enoylamino)heptanoic acid

C10H18N2O3 — CID 141349075

IUPAC(2S)-6-amino-2-(prop-2-enoylamino)heptanoic acid
SMILESC=CC(=O)N[C@@H](CCCC(C)N)C(=O)O
InChIInChI=1S/C10H18N2O3/c1-3-9(13)12-8(10(14)15)6-4-5-7(2)11/h3,7-8H,1,4-6,11H2,2H3,(H,12,13)(H,14,15)/t7?,8-/m0/s1
InChIKeyJHIAAQQVXBJWKM-MQWKRIRWSA-N
MW214.27 g/mol
LogP0.26
Rot. Bonds7

About (2S)-6-amino-2-(prop-2-enoylamino)heptanoic acid

(2S)-6-amino-2-(prop-2-enoylamino)heptanoic acid (PubChem CID 141349075) has the molecular formula C10H18N2O3 and a molecular weight of 214.27 g/mol. Its IUPAC name is (2S)-6-amino-2-(prop-2-enoylamino)heptanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-(prop-2-enoylamino)heptanoic acid
PubChem CID141349075
Molecular FormulaC10H18N2O3
Molecular Weight214.27 g/mol
Exact Mass214.13
IUPAC Name(2S)-6-amino-2-(prop-2-enoylamino)heptanoic acid
SMILESC=CC(=O)N[C@@H](CCCC(C)N)C(=O)O
InChIInChI=1S/C10H18N2O3/c1-3-9(13)12-8(10(14)15)6-4-5-7(2)11/h3,7-8H,1,4-6,11H2,2H3,(H,12,13)(H,14,15)/t7?,8-/m0/s1
InChIKeyJHIAAQQVXBJWKM-MQWKRIRWSA-N
XLogP0.26
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-(prop-2-enoylamino)heptanoic acid?
The IUPAC name of (2S)-6-amino-2-(prop-2-enoylamino)heptanoic acid (CID 141349075) is (2S)-6-amino-2-(prop-2-enoylamino)heptanoic acid.
What is the SMILES notation for (2S)-6-amino-2-(prop-2-enoylamino)heptanoic acid?
The canonical SMILES for (2S)-6-amino-2-(prop-2-enoylamino)heptanoic acid is C=CC(=O)N[C@@H](CCCC(C)N)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-(prop-2-enoylamino)heptanoic acid?
The InChIKey is JHIAAQQVXBJWKM-MQWKRIRWSA-N. The full InChI is InChI=1S/C10H18N2O3/c1-3-9(13)12-8(10(14)15)6-4-5-7(2)11/h3,7-8H,1,4-6,11H2,2H3,(H,12,13)(H,14,15)/t7?,8-/m0/s1.
What are the key properties of (2S)-6-amino-2-(prop-2-enoylamino)heptanoic acid?
(2S)-6-amino-2-(prop-2-enoylamino)heptanoic acid has a molecular weight of 214.27 g/mol, XLogP of 0.26, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-(prop-2-enoylamino)heptanoic acid is sourced from PubChem (CID 141349075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).