(2S,3S)-3-methyl-2-[methyl-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxobutanoic acid

C15H26N2O6 — CID 175398441

IUPAC(2S,3S)-3-methyl-2-[methyl-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxobutanoic acid
SMILESCC(C=O)[C@@H](C(=O)O)N(C)C(=O)[C@@H](C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H26N2O6/c1-9(8-18)11(13(20)21)17(7)12(19)10(2)16(6)14(22)23-15(3,4)5/h8-11H,1-7H3,(H,20,21)/t9?,10-,11+/m1/s1
InChIKeyUAKYUJBRTMSJRA-ZOCYIJKUSA-N
MW330.38 g/mol
LogP0.99
Rot. Bonds6

About (2S,3S)-3-methyl-2-[methyl-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxobutanoic acid

(2S,3S)-3-methyl-2-[methyl-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxobutanoic acid (PubChem CID 175398441) has the molecular formula C15H26N2O6 and a molecular weight of 330.38 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[methyl-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[methyl-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxobutanoic acid
PubChem CID175398441
Molecular FormulaC15H26N2O6
Molecular Weight330.38 g/mol
Exact Mass330.18
IUPAC Name(2S,3S)-3-methyl-2-[methyl-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxobutanoic acid
SMILESCC(C=O)[C@@H](C(=O)O)N(C)C(=O)[C@@H](C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H26N2O6/c1-9(8-18)11(13(20)21)17(7)12(19)10(2)16(6)14(22)23-15(3,4)5/h8-11H,1-7H3,(H,20,21)/t9?,10-,11+/m1/s1
InChIKeyUAKYUJBRTMSJRA-ZOCYIJKUSA-N
XLogP0.99
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(3R)-3-hydroxy-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 166707254
tert-butyl N-methyl-N-(3-methyl-1-oxobutan-2-yl)carbamate
CID 22055359
methyl (2S)-3,3-dimethyl-2-[methyl-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoate
CID 129189325
tert-butyl N-methyl-N-(5-methyl-3-oxohex-4-en-2-yl)carbamate
CID 163994359
tert-butyl N-[(2R)-1-[[(3S)-1-hydroxy-2,2-dimethyl-4-oxopentan-3-yl]-methylamino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 121323803
ethyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139554815
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-diphenylpropanoic acid
CID 18352705
tert-butyl N-(4-chloro-3-oxobutan-2-yl)-N-methylcarbamate
CID 104701196
tert-butyl N-(1,1-difluoro-3-oxopropan-2-yl)-N-methylcarbamate
CID 84725208
(2S,3S)-3-methyl-2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-[2-oxo-2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]butanoic acid
CID 90122794
2-[benzyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-hydroxypropanoic acid
CID 175075361
(2S)-3-hydroxy-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
CID 10922862

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[methyl-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[methyl-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxobutanoic acid (CID 175398441) is (2S,3S)-3-methyl-2-[methyl-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[methyl-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[methyl-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxobutanoic acid is CC(C=O)[C@@H](C(=O)O)N(C)C(=O)[C@@H](C)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of (2S,3S)-3-methyl-2-[methyl-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxobutanoic acid?
The InChIKey is UAKYUJBRTMSJRA-ZOCYIJKUSA-N. The full InChI is InChI=1S/C15H26N2O6/c1-9(8-18)11(13(20)21)17(7)12(19)10(2)16(6)14(22)23-15(3,4)5/h8-11H,1-7H3,(H,20,21)/t9?,10-,11+/m1/s1.
What are the key properties of (2S,3S)-3-methyl-2-[methyl-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxobutanoic acid?
(2S,3S)-3-methyl-2-[methyl-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 330.38 g/mol, XLogP of 0.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[methyl-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 175398441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).