(2R)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]oct-7-enoic acid

C13H24N2O3 — CID 141118198

IUPAC(2R)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]oct-7-enoic acid
SMILESC=CCCC(C)C[C@@H](NC(=O)[C@H](C)NC)C(=O)O
InChIInChI=1S/C13H24N2O3/c1-5-6-7-9(2)8-11(13(17)18)15-12(16)10(3)14-4/h5,9-11,14H,1,6-8H2,2-4H3,(H,15,16)(H,17,18)/t9?,10-,11+/m0/s1
InChIKeyVUUCFLACDKSZHX-QXXIUIOUSA-N
MW256.35 g/mol
LogP1.16
Rot. Bonds9

About (2R)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]oct-7-enoic acid

(2R)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]oct-7-enoic acid (PubChem CID 141118198) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is (2R)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]oct-7-enoic acid.

Molecular Properties

Compound Name(2R)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]oct-7-enoic acid
PubChem CID141118198
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name(2R)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]oct-7-enoic acid
SMILESC=CCCC(C)C[C@@H](NC(=O)[C@H](C)NC)C(=O)O
InChIInChI=1S/C13H24N2O3/c1-5-6-7-9(2)8-11(13(17)18)15-12(16)10(3)14-4/h5,9-11,14H,1,6-8H2,2-4H3,(H,15,16)(H,17,18)/t9?,10-,11+/m0/s1
InChIKeyVUUCFLACDKSZHX-QXXIUIOUSA-N
XLogP1.16
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-oleoyl leucine
CID 52922067
N-oleoyl isoleucine
CID 52922065
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CID 5329298
Pyrrolidine deriv. 30
CID 5329299
Stravidin
CID 30778
(2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(E)-prop-1-enyl]pyrrolidine-2-carboxylic acid
CID 5329297
Butanoic acid, L-2-amino-4-(4-amino-2,5-cyclohexadien-1-yl)-L-isoleucyl-
CID 3086434
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-cyclohexylpropanoic acid
CID 10635767
(2R)-4-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid
CID 135240011
N(1)Gly(allyl)-D-Val-OH.H-Aad(1)-OH
CID 14136489
Stravidin S5
CID 156582755
Stravidin S4
CID 156582756

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]oct-7-enoic acid?
The IUPAC name of (2R)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]oct-7-enoic acid (CID 141118198) is (2R)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]oct-7-enoic acid.
What is the SMILES notation for (2R)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]oct-7-enoic acid?
The canonical SMILES for (2R)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]oct-7-enoic acid is C=CCCC(C)C[C@@H](NC(=O)[C@H](C)NC)C(=O)O.
What is the InChIKey of (2R)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]oct-7-enoic acid?
The InChIKey is VUUCFLACDKSZHX-QXXIUIOUSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-5-6-7-9(2)8-11(13(17)18)15-12(16)10(3)14-4/h5,9-11,14H,1,6-8H2,2-4H3,(H,15,16)(H,17,18)/t9?,10-,11+/m0/s1.
What are the key properties of (2R)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]oct-7-enoic acid?
(2R)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]oct-7-enoic acid has a molecular weight of 256.35 g/mol, XLogP of 1.16, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]oct-7-enoic acid is sourced from PubChem (CID 141118198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).