methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate

C16H30N2O3 — CID 163976016

IUPACmethyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate
SMILESCOC(=O)[C@H](C[C@@H]1CCCC1=O)NC[C@@H](N)CC(C)(C)C
InChIInChI=1S/C16H30N2O3/c1-16(2,3)9-12(17)10-18-13(15(20)21-4)8-11-6-5-7-14(11)19/h11-13,18H,5-10,17H2,1-4H3/t11-,12-,13-/m0/s1
InChIKeyUBARPPNULLBDOJ-AVGNSLFASA-N
MW298.43 g/mol
LogP1.64
Rot. Bonds7

About methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate

methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate (PubChem CID 163976016) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate
PubChem CID163976016
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Namemethyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate
SMILESCOC(=O)[C@H](C[C@@H]1CCCC1=O)NC[C@@H](N)CC(C)(C)C
InChIInChI=1S/C16H30N2O3/c1-16(2,3)9-12(17)10-18-13(15(20)21-4)8-11-6-5-7-14(11)19/h11-13,18H,5-10,17H2,1-4H3/t11-,12-,13-/m0/s1
InChIKeyUBARPPNULLBDOJ-AVGNSLFASA-N
XLogP1.64
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-acetamido-3-(2-oxocyclohexyl)propanoate
CID 59471171
methyl (2S)-2-[[(2S,4S)-4-tert-butylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate
CID 163861461
ethyl 2-methyl-3-(2-oxocyclohexyl)propanoate;methane;methyl 2-methyl-3-(2-oxocyclohexyl)propanoate
CID 160583363
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(1S)-2-oxocyclohexyl]butanoate
CID 146433223
methyl (2S)-2-[[(2S)-5-[(3S)-3-[(2S)-2-[[(2S)-2-amino-4,4-dimethylpentyl]amino]-3-methoxy-3-oxopropyl]-2-oxopyrrolidin-1-yl]-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 170009487
tert-butyl 7-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate
CID 163659715
(2S)-2-acetamido-3-(2-oxocyclopentyl)propanoic acid
CID 69083438
dimethyl 2-methyl-2-[(2-oxocyclohexyl)methyl]propanedioate
CID 71331186
2-(3,5,5-trimethylhexyl)cyclopentan-1-one
CID 139755713
1-O-methyl 4-O-[[(1S)-2-oxocyclopentyl]methyl] (E)-but-2-enedioate
CID 122487297
diethyl 2-methyl-2-[1-(2-oxocyclopentyl)but-3-en-2-yl]propanedioate
CID 10267396
2-(2-hydroxypropyl)cyclopentan-1-one
CID 79429477

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate (CID 163976016) is methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate is COC(=O)[C@H](C[C@@H]1CCCC1=O)NC[C@@H](N)CC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate?
The InChIKey is UBARPPNULLBDOJ-AVGNSLFASA-N. The full InChI is InChI=1S/C16H30N2O3/c1-16(2,3)9-12(17)10-18-13(15(20)21-4)8-11-6-5-7-14(11)19/h11-13,18H,5-10,17H2,1-4H3/t11-,12-,13-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate?
methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate has a molecular weight of 298.43 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate is sourced from PubChem (CID 163976016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).