2-[[(2S)-2,4-dimethylpentyl]-prop-2-enoxycarbonylamino]acetic acid

C13H23NO4 — CID 122415386

IUPAC2-[[(2S)-2,4-dimethylpentyl]-prop-2-enoxycarbonylamino]acetic acid
SMILESC=CCOC(=O)N(CC(=O)O)C[C@@H](C)CC(C)C
InChIInChI=1S/C13H23NO4/c1-5-6-18-13(17)14(9-12(15)16)8-11(4)7-10(2)3/h5,10-11H,1,6-9H2,2-4H3,(H,15,16)/t11-/m0/s1
InChIKeySTXIDPGHEZNZTI-NSHDSACASA-N
MW257.33 g/mol
LogP2.38
Rot. Bonds8

About 2-[[(2S)-2,4-dimethylpentyl]-prop-2-enoxycarbonylamino]acetic acid

2-[[(2S)-2,4-dimethylpentyl]-prop-2-enoxycarbonylamino]acetic acid (PubChem CID 122415386) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-[[(2S)-2,4-dimethylpentyl]-prop-2-enoxycarbonylamino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2,4-dimethylpentyl]-prop-2-enoxycarbonylamino]acetic acid
PubChem CID122415386
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name2-[[(2S)-2,4-dimethylpentyl]-prop-2-enoxycarbonylamino]acetic acid
SMILESC=CCOC(=O)N(CC(=O)O)C[C@@H](C)CC(C)C
InChIInChI=1S/C13H23NO4/c1-5-6-18-13(17)14(9-12(15)16)8-11(4)7-10(2)3/h5,10-11H,1,6-9H2,2-4H3,(H,15,16)/t11-/m0/s1
InChIKeySTXIDPGHEZNZTI-NSHDSACASA-N
XLogP2.38
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2,4-dimethylpentyl]-prop-2-enoxycarbonylamino]acetic acid?
The IUPAC name of 2-[[(2S)-2,4-dimethylpentyl]-prop-2-enoxycarbonylamino]acetic acid (CID 122415386) is 2-[[(2S)-2,4-dimethylpentyl]-prop-2-enoxycarbonylamino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2,4-dimethylpentyl]-prop-2-enoxycarbonylamino]acetic acid?
The canonical SMILES for 2-[[(2S)-2,4-dimethylpentyl]-prop-2-enoxycarbonylamino]acetic acid is C=CCOC(=O)N(CC(=O)O)C[C@@H](C)CC(C)C.
What is the InChIKey of 2-[[(2S)-2,4-dimethylpentyl]-prop-2-enoxycarbonylamino]acetic acid?
The InChIKey is STXIDPGHEZNZTI-NSHDSACASA-N. The full InChI is InChI=1S/C13H23NO4/c1-5-6-18-13(17)14(9-12(15)16)8-11(4)7-10(2)3/h5,10-11H,1,6-9H2,2-4H3,(H,15,16)/t11-/m0/s1.
What are the key properties of 2-[[(2S)-2,4-dimethylpentyl]-prop-2-enoxycarbonylamino]acetic acid?
2-[[(2S)-2,4-dimethylpentyl]-prop-2-enoxycarbonylamino]acetic acid has a molecular weight of 257.33 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2,4-dimethylpentyl]-prop-2-enoxycarbonylamino]acetic acid is sourced from PubChem (CID 122415386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).