(2S)-3-methyl-2-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]butanoic acid

C21H38N2O4 — CID 15408434

IUPAC(2S)-3-methyl-2-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]butanoic acid
SMILESC=CCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C
InChIInChI=1S/C21H38N2O4/c1-6-7-8-9-10-11-12-13-14-17(24)22-18(15(2)3)20(25)23-19(16(4)5)21(26)27/h6,15-16,18-19H,1,7-14H2,2-5H3,(H,22,24)(H,23,25)(H,26,27)/t18-,19-/m0/s1
InChIKeyZUWSABPBEHYBCX-OALUTQOASA-N
MW382.55 g/mol
LogP3.66
Rot. Bonds15

About (2S)-3-methyl-2-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]butanoic acid

(2S)-3-methyl-2-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]butanoic acid (PubChem CID 15408434) has the molecular formula C21H38N2O4 and a molecular weight of 382.55 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]butanoic acid
PubChem CID15408434
Molecular FormulaC21H38N2O4
Molecular Weight382.55 g/mol
Exact Mass382.28
IUPAC Name(2S)-3-methyl-2-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]butanoic acid
SMILESC=CCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C
InChIInChI=1S/C21H38N2O4/c1-6-7-8-9-10-11-12-13-14-17(24)22-18(15(2)3)20(25)23-19(16(4)5)21(26)27/h6,15-16,18-19H,1,7-14H2,2-5H3,(H,22,24)(H,23,25)(H,26,27)/t18-,19-/m0/s1
InChIKeyZUWSABPBEHYBCX-OALUTQOASA-N
XLogP3.66
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-2-[[8-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 100915022
2-[[2-[[12-[[1-[(1-carboxy-2-methylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-12-oxododecanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 10371775
(2S)-2-(hex-5-enoylamino)-3-methylbutanoic acid
CID 119359893
2-(6-aminohexanoylamino)-3-methylbutanoic acid
CID 61157155
2-(hexadecanoylamino)-3-methylbutanoic acid
CID 3687398
(2S)-3-methyl-2-(tetracosanoylamino)butanoic acid
CID 171117118
(2R)-3-methyl-2-(nonanoylamino)butanoic acid
CID 79010632
(2S)-3-methyl-N-[(2S)-3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]-2-(pent-4-enoylamino)butanamide
CID 101122501
(2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid
CID 15000922
3-methyl-2-[[(2S)-3-methyl-2-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]amino]butanoyl]amino]butanoic acid
CID 142118833
2-(hept-6-enylamino)-3-methylbutanoic acid
CID 74955502
sodium;hydride;(2S)-3-methyl-2-(tetradecanoylamino)butanoic acid
CID 174755034

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]butanoic acid (CID 15408434) is (2S)-3-methyl-2-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]butanoic acid is C=CCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]butanoic acid?
The InChIKey is ZUWSABPBEHYBCX-OALUTQOASA-N. The full InChI is InChI=1S/C21H38N2O4/c1-6-7-8-9-10-11-12-13-14-17(24)22-18(15(2)3)20(25)23-19(16(4)5)21(26)27/h6,15-16,18-19H,1,7-14H2,2-5H3,(H,22,24)(H,23,25)(H,26,27)/t18-,19-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]butanoic acid?
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]butanoic acid has a molecular weight of 382.55 g/mol, XLogP of 3.66, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]butanoic acid is sourced from PubChem (CID 15408434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).