(2S)-4-methyl-2-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]pentanoic acid

C13H22N2O5 — CID 14409998

IUPAC(2S)-4-methyl-2-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]pentanoic acid
SMILESC=CCOC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C13H22N2O5/c1-5-6-20-13(19)14-9(4)11(16)15-10(12(17)18)7-8(2)3/h5,8-10H,1,6-7H2,2-4H3,(H,14,19)(H,15,16)(H,17,18)/t9-,10-/m0/s1
InChIKeyBGXFBHNZXLWPOO-UWVGGRQHSA-N
MW286.33 g/mol
LogP0.90
Rot. Bonds8

About (2S)-4-methyl-2-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]pentanoic acid

(2S)-4-methyl-2-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]pentanoic acid (PubChem CID 14409998) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]pentanoic acid
PubChem CID14409998
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Name(2S)-4-methyl-2-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]pentanoic acid
SMILESC=CCOC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C13H22N2O5/c1-5-6-20-13(19)14-9(4)11(16)15-10(12(17)18)7-8(2)3/h5,8-10H,1,6-7H2,2-4H3,(H,14,19)(H,15,16)(H,17,18)/t9-,10-/m0/s1
InChIKeyBGXFBHNZXLWPOO-UWVGGRQHSA-N
XLogP0.90
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (2S)-4-methyl-2-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]pentanoic acid (CID 14409998) is (2S)-4-methyl-2-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]pentanoic acid is C=CCOC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]pentanoic acid?
The InChIKey is BGXFBHNZXLWPOO-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H22N2O5/c1-5-6-20-13(19)14-9(4)11(16)15-10(12(17)18)7-8(2)3/h5,8-10H,1,6-7H2,2-4H3,(H,14,19)(H,15,16)(H,17,18)/t9-,10-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]pentanoic acid?
(2S)-4-methyl-2-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]pentanoic acid has a molecular weight of 286.33 g/mol, XLogP of 0.90, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]pentanoic acid is sourced from PubChem (CID 14409998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).