(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

C28H50N4O8 — CID 100915022

IUPAC(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
SMILESCC(C)[C@H](NC(=O)[C@@H](NC(=O)CCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C)C(C)C)C(=O)O
InChIInChI=1S/C28H50N4O8/c1-15(2)21(25(35)31-23(17(5)6)27(37)38)29-19(33)13-11-9-10-12-14-20(34)30-22(16(3)4)26(36)32-24(18(7)8)28(39)40/h15-18,21-24H,9-14H2,1-8H3,(H,29,33)(H,30,34)(H,31,35)(H,32,36)(H,37,38)(H,39,40)/t21-,22-,23-,24-/m0/s1
InChIKeyBFHKACZDCWSXSN-ZJZGAYNASA-N
MW570.73 g/mol
LogP2.06
Rot. Bonds19

About (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

(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 (PubChem CID 100915022) has the molecular formula C28H50N4O8 and a molecular weight of 570.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID100915022
Molecular FormulaC28H50N4O8
Molecular Weight570.73 g/mol
Exact Mass570.36
IUPAC Name(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
SMILESCC(C)[C@H](NC(=O)[C@@H](NC(=O)CCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C)C(C)C)C(=O)O
InChIInChI=1S/C28H50N4O8/c1-15(2)21(25(35)31-23(17(5)6)27(37)38)29-19(33)13-11-9-10-12-14-20(34)30-22(16(3)4)26(36)32-24(18(7)8)28(39)40/h15-18,21-24H,9-14H2,1-8H3,(H,29,33)(H,30,34)(H,31,35)(H,32,36)(H,37,38)(H,39,40)/t21-,22-,23-,24-/m0/s1
InChIKeyBFHKACZDCWSXSN-ZJZGAYNASA-N
XLogP2.06
TPSA191.00 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.73
LogP ≤ 52.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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)-3-methyl-2-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]butanoic acid
CID 15408434
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
2-(6-aminohexanoylamino)-3-methylbutanoic acid
CID 61157155
(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
sodium;hydride;(2S)-3-methyl-2-(tetradecanoylamino)butanoic acid
CID 174755034
2-[11-[hydroxy(dimethyl)silyl]undecanoylamino]-3-methylbutanoic acid
CID 71319242
CID 173193543
CID 173193543
(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 10686752

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@H](NC(=O)[C@@H](NC(=O)CCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C)C(C)C)C(=O)O.
What is the InChIKey of (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?
The InChIKey is BFHKACZDCWSXSN-ZJZGAYNASA-N. The full InChI is InChI=1S/C28H50N4O8/c1-15(2)21(25(35)31-23(17(5)6)27(37)38)29-19(33)13-11-9-10-12-14-20(34)30-22(16(3)4)26(36)32-24(18(7)8)28(39)40/h15-18,21-24H,9-14H2,1-8H3,(H,29,33)(H,30,34)(H,31,35)(H,32,36)(H,37,38)(H,39,40)/t21-,22-,23-,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 570.73 g/mol, XLogP of 2.06, 19 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 100915022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).