methyl (2S)-2-[[(2R)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-methylpentanoate

C16H32N2O3 — CID 45076910

IUPACmethyl (2S)-2-[[(2R)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)N[C@@H](C(=O)NC(C)(C)C)C(C)C
InChIInChI=1S/C16H32N2O3/c1-10(2)9-12(15(20)21-8)17-13(11(3)4)14(19)18-16(5,6)7/h10-13,17H,9H2,1-8H3,(H,18,19)/t12-,13+/m0/s1
InChIKeyFAWFOVNHPPZSBM-QWHCGFSZSA-N
MW300.44 g/mol
LogP2.10
Rot. Bonds7

About methyl (2S)-2-[[(2R)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-methylpentanoate

methyl (2S)-2-[[(2R)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-methylpentanoate (PubChem CID 45076910) has the molecular formula C16H32N2O3 and a molecular weight of 300.44 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-methylpentanoate
PubChem CID45076910
Molecular FormulaC16H32N2O3
Molecular Weight300.44 g/mol
Exact Mass300.24
IUPAC Namemethyl (2S)-2-[[(2R)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)N[C@@H](C(=O)NC(C)(C)C)C(C)C
InChIInChI=1S/C16H32N2O3/c1-10(2)9-12(15(20)21-8)17-13(11(3)4)14(19)18-16(5,6)7/h10-13,17H,9H2,1-8H3,(H,18,19)/t12-,13+/m0/s1
InChIKeyFAWFOVNHPPZSBM-QWHCGFSZSA-N
XLogP2.10
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-[[(2R)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-methylpentanoate with MolForge

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Related Compounds

methyl 2-(2,4-dimethylpentan-3-ylamino)-4-methylpentanoate
CID 112743189
methyl 4-methyl-2-(propan-2-ylamino)pentanoate
CID 43230583
methyl 2-[(3-hydroxy-3-methylbutan-2-yl)amino]-4-methylpentanoate
CID 65338075
methyl 2-(1,1-difluoropropan-2-ylamino)-4-methylpentanoate
CID 102868458
methyl 2-[(3-amino-1-methoxy-1-oxopropan-2-yl)amino]-4-methylpentanoate
CID 23573227
methyl (2S)-2-[(2-amino-2-methylpropanoyl)amino]-4-methylpentanoate
CID 103954730
methyl 2-(2-hydroxypropanoylamino)-4-methylpentanoate
CID 85353030
methyl 2-[(1-amino-1-oxobutan-2-yl)amino]-4-methylpentanoate
CID 62901379
(2S)-2-[[(2S)-2-[(1-methoxy-1-oxopropan-2-yl)amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 88654234
methyl (2R)-2-(chloroamino)-4-methylpentanoate
CID 59125779
methyl (2S)-4-methyl-2-(methylamino)pentanoate;hydrochloride
CID 75487996
N-tert-butyl-2-(4-methylpentan-2-ylamino)propanamide
CID 43372165

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(2R)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-methylpentanoate (CID 45076910) is methyl (2S)-2-[[(2R)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(2R)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)N[C@@H](C(=O)NC(C)(C)C)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(2R)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-methylpentanoate?
The InChIKey is FAWFOVNHPPZSBM-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H32N2O3/c1-10(2)9-12(15(20)21-8)17-13(11(3)4)14(19)18-16(5,6)7/h10-13,17H,9H2,1-8H3,(H,18,19)/t12-,13+/m0/s1.
What are the key properties of methyl (2S)-2-[[(2R)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-methylpentanoate?
methyl (2S)-2-[[(2R)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-methylpentanoate has a molecular weight of 300.44 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-methylpentanoate is sourced from PubChem (CID 45076910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).