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

C16H30N2O5 — CID 14446073

IUPAC(2S)-3-methyl-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
InChIInChI=1S/C16H30N2O5/c1-9(2)8-11(17-15(22)23-16(5,6)7)13(19)18-12(10(3)4)14(20)21/h9-12H,8H2,1-7H3,(H,17,22)(H,18,19)(H,20,21)/t11-,12-/m0/s1
InChIKeyHBFWWQAQSLWSME-RYUDHWBXSA-N
MW330.43 g/mol
LogP2.15
Rot. Bonds7

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

(2S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid (PubChem CID 14446073) has the molecular formula C16H30N2O5 and a molecular weight of 330.43 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid
PubChem CID14446073
Molecular FormulaC16H30N2O5
Molecular Weight330.43 g/mol
Exact Mass330.22
IUPAC Name(2S)-3-methyl-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
InChIInChI=1S/C16H30N2O5/c1-9(2)8-11(17-15(22)23-16(5,6)7)13(19)18-12(10(3)4)14(20)21/h9-12H,8H2,1-7H3,(H,17,22)(H,18,19)(H,20,21)/t11-,12-/m0/s1
InChIKeyHBFWWQAQSLWSME-RYUDHWBXSA-N
XLogP2.15
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid with MolForge

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Related Compounds

4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid
CID 3243056
(2S)-3,3-dimethyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid
CID 54291347
(2R)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoic acid
CID 6999301
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 16682082
(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]pentanoic acid
CID 143215541
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
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 22860942
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
3-methyl-2-[[4-methyl-2-(methylamino)pentanoyl]amino]butanoic acid
CID 118551241
2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118978221

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid (CID 14446073) is (2S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-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.
What is the InChIKey of (2S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid?
The InChIKey is HBFWWQAQSLWSME-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H30N2O5/c1-9(2)8-11(17-15(22)23-16(5,6)7)13(19)18-12(10(3)4)14(20)21/h9-12H,8H2,1-7H3,(H,17,22)(H,18,19)(H,20,21)/t11-,12-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid?
(2S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid has a molecular weight of 330.43 g/mol, XLogP of 2.15, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid is sourced from PubChem (CID 14446073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).