(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid

C21H40N4O5 — CID 162672111

IUPAC(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)(C)C)C(C)(C)C)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C21H40N4O5/c1-10-11(2)13(16(26)23-12(3)19(29)30)24-18(28)15(21(7,8)9)25-17(27)14(22)20(4,5)6/h11-15H,10,22H2,1-9H3,(H,23,26)(H,24,28)(H,25,27)(H,29,30)/t11-,12-,13-,14+,15+/m0/s1
InChIKeyIOYBOCIUJNEMLQ-BTFPBAQTSA-N
MW428.57 g/mol
LogP1.01
Rot. Bonds9

About (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid

(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid (PubChem CID 162672111) has the molecular formula C21H40N4O5 and a molecular weight of 428.57 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
PubChem CID162672111
Molecular FormulaC21H40N4O5
Molecular Weight428.57 g/mol
Exact Mass428.30
IUPAC Name(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)(C)C)C(C)(C)C)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C21H40N4O5/c1-10-11(2)13(16(26)23-12(3)19(29)30)24-18(28)15(21(7,8)9)25-17(27)14(22)20(4,5)6/h11-15H,10,22H2,1-9H3,(H,23,26)(H,24,28)(H,25,27)(H,29,30)/t11-,12-,13-,14+,15+/m0/s1
InChIKeyIOYBOCIUJNEMLQ-BTFPBAQTSA-N
XLogP1.01
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 51.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid with MolForge

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Related Compounds

(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 175862232
ethyl (2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-methyl-4-phenylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoate
CID 162405844
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]propanoic acid
CID 162671473
(2R)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3,3-dimethylbutanoic acid
CID 103927168
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
CID 18310022
2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 18232401
2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 18224161
2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]propanoic acid
CID 22700749
2-[[2-[(2-ethanimidoyl-3-iminobutanoyl)amino]-3,3-dimethylbutanoyl]amino]propanoic acid
CID 123935266
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 18239125
(2S)-2-[[(2S,3S)-2-(3-hydroxybutanoylamino)-3-methylpentanoyl]amino]propanoic acid
CID 139404582
2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoic acid;dihydrochloride
CID 160584478

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid (CID 162672111) is (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)(C)C)C(C)(C)C)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid?
The InChIKey is IOYBOCIUJNEMLQ-BTFPBAQTSA-N. The full InChI is InChI=1S/C21H40N4O5/c1-10-11(2)13(16(26)23-12(3)19(29)30)24-18(28)15(21(7,8)9)25-17(27)14(22)20(4,5)6/h11-15H,10,22H2,1-9H3,(H,23,26)(H,24,28)(H,25,27)(H,29,30)/t11-,12-,13-,14+,15+/m0/s1.
What are the key properties of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid?
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid has a molecular weight of 428.57 g/mol, XLogP of 1.01, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid is sourced from PubChem (CID 162672111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).