(3S)-3-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid

C13H23NO5 — CID 54552976

IUPAC(3S)-3-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)N([C@H](C=O)CC(=O)O)C(C)(C)C
InChIInChI=1S/C13H23NO5/c1-12(2,3)14(9(8-15)7-10(16)17)11(18)19-13(4,5)6/h8-9H,7H2,1-6H3,(H,16,17)/t9-/m0/s1
InChIKeyZLEUGWRPSZKOJI-VIFPVBQESA-N
MW273.33 g/mol
LogP2.06
Rot. Bonds4

About (3S)-3-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid

(3S)-3-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid (PubChem CID 54552976) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is (3S)-3-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid
PubChem CID54552976
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Name(3S)-3-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)N([C@H](C=O)CC(=O)O)C(C)(C)C
InChIInChI=1S/C13H23NO5/c1-12(2,3)14(9(8-15)7-10(16)17)11(18)19-13(4,5)6/h8-9H,7H2,1-6H3,(H,16,17)/t9-/m0/s1
InChIKeyZLEUGWRPSZKOJI-VIFPVBQESA-N
XLogP2.06
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-3-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-methyl-N-[(2R)-1-oxopentan-2-yl]carbamate
CID 143576868
2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoic acid
CID 175290344
tert-butyl N-methyl-N-(1-oxopent-4-en-2-yl)carbamate
CID 72647061
methyl 2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypropanoate
CID 166732577
(2S)-2-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioic acid
CID 87532649
tert-butyl-[(2R)-1-methylsulfanyl-3-oxopropan-2-yl]carbamic acid
CID 175087450
tert-butyl N-methyl-N-(3-methyl-1-oxobutan-2-yl)carbamate
CID 22055359
(3S)-3-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(3R)-2,5-dioxopyrrolidin-3-yl]oxy-4-oxobutanoic acid
CID 95048875
2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylacetic acid
CID 172791429
tert-butyl N-(1,1-difluoro-3-oxopropan-2-yl)-N-methylcarbamate
CID 84725208
tert-butyl N-hydroxy-N-(1-oxopropan-2-yl)carbamate
CID 141352721
(2S,3S)-3-methyl-2-[methyl-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 175398441

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid (CID 54552976) is (3S)-3-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid is CC(C)(C)OC(=O)N([C@H](C=O)CC(=O)O)C(C)(C)C.
What is the InChIKey of (3S)-3-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid?
The InChIKey is ZLEUGWRPSZKOJI-VIFPVBQESA-N. The full InChI is InChI=1S/C13H23NO5/c1-12(2,3)14(9(8-15)7-10(16)17)11(18)19-13(4,5)6/h8-9H,7H2,1-6H3,(H,16,17)/t9-/m0/s1.
What are the key properties of (3S)-3-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid?
(3S)-3-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid has a molecular weight of 273.33 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 54552976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).