(2S)-3,3-dimethyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid

C17H32N2O5 — CID 54291347

IUPAC(2S)-3,3-dimethyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C17H32N2O5/c1-10(2)9-11(18-15(23)24-17(6,7)8)13(20)19-12(14(21)22)16(3,4)5/h10-12H,9H2,1-8H3,(H,18,23)(H,19,20)(H,21,22)/t11-,12+/m0/s1
InChIKeyRXSOBPXOECSKFN-NWDGAFQWSA-N
MW344.45 g/mol
LogP2.54
Rot. Bonds6

About (2S)-3,3-dimethyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid

(2S)-3,3-dimethyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid (PubChem CID 54291347) has the molecular formula C17H32N2O5 and a molecular weight of 344.45 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid
PubChem CID54291347
Molecular FormulaC17H32N2O5
Molecular Weight344.45 g/mol
Exact Mass344.23
IUPAC Name(2S)-3,3-dimethyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C17H32N2O5/c1-10(2)9-11(18-15(23)24-17(6,7)8)13(20)19-12(14(21)22)16(3,4)5/h10-12H,9H2,1-8H3,(H,18,23)(H,19,20)(H,21,22)/t11-,12+/m0/s1
InChIKeyRXSOBPXOECSKFN-NWDGAFQWSA-N
XLogP2.54
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-3,3-dimethyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic 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

(2S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid
CID 14446073
4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid
CID 3243056
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 16682082
tert-butyl N-[(2S)-1-(1-hydroxypropan-2-ylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 101493965
tert-butyl N-[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 7038768
tert-butyl N-[1-(methoxyamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 23388437
tert-butyl N-[(2S)-1-[[(2S)-1-(2-acetylhydrazinyl)-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 7256542
(2R)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoic acid
CID 6999301
2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118978221
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 129449929
(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid
CID 7334994
tert-butyl N-[1-(cyclopropylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 24689176

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid (CID 54291347) is (2S)-3,3-dimethyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-3,3-dimethyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid?
The InChIKey is RXSOBPXOECSKFN-NWDGAFQWSA-N. The full InChI is InChI=1S/C17H32N2O5/c1-10(2)9-11(18-15(23)24-17(6,7)8)13(20)19-12(14(21)22)16(3,4)5/h10-12H,9H2,1-8H3,(H,18,23)(H,19,20)(H,21,22)/t11-,12+/m0/s1.
What are the key properties of (2S)-3,3-dimethyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid?
(2S)-3,3-dimethyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid has a molecular weight of 344.45 g/mol, XLogP of 2.54, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid is sourced from PubChem (CID 54291347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).