methyl (2S)-2-[[(2R)-heptan-2-yl]carbamoylamino]-3-methylbutanoate

C14H28N2O3 — CID 2002461

IUPACmethyl (2S)-2-[[(2R)-heptan-2-yl]carbamoylamino]-3-methylbutanoate
SMILESCCCCC[C@@H](C)NC(=O)N[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C14H28N2O3/c1-6-7-8-9-11(4)15-14(18)16-12(10(2)3)13(17)19-5/h10-12H,6-9H2,1-5H3,(H2,15,16,18)/t11-,12+/m1/s1
InChIKeyFCIHMOZINGFGQR-NEPJUHHUSA-N
MW272.39 g/mol
LogP2.45
Rot. Bonds8

About methyl (2S)-2-[[(2R)-heptan-2-yl]carbamoylamino]-3-methylbutanoate

methyl (2S)-2-[[(2R)-heptan-2-yl]carbamoylamino]-3-methylbutanoate (PubChem CID 2002461) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-heptan-2-yl]carbamoylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R)-heptan-2-yl]carbamoylamino]-3-methylbutanoate
PubChem CID2002461
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Namemethyl (2S)-2-[[(2R)-heptan-2-yl]carbamoylamino]-3-methylbutanoate
SMILESCCCCC[C@@H](C)NC(=O)N[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C14H28N2O3/c1-6-7-8-9-11(4)15-14(18)16-12(10(2)3)13(17)19-5/h10-12H,6-9H2,1-5H3,(H2,15,16,18)/t11-,12+/m1/s1
InChIKeyFCIHMOZINGFGQR-NEPJUHHUSA-N
XLogP2.45
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-heptan-2-yl-3-propan-2-ylurea
CID 71899821
3-methyl-2-(octan-2-ylcarbamoylamino)pentanoic acid
CID 61479062
(2S)-3-methyl-2-(octan-2-ylcarbamoylamino)pentanoic acid
CID 61479063
2-(heptan-2-ylcarbamoylamino)-3-hydroxybutanoic acid
CID 54955613
methyl 3-methyl-2-(propan-2-ylcarbamoylamino)butanoate
CID 4662809
methyl (2S)-3-methyl-2-(2-methylundecan-3-ylamino)butanoate
CID 24755164
methyl 2-propan-2-yltetradecanoate
CID 118450856
5-(heptan-2-ylcarbamoylamino)hexanoic acid
CID 82848165
methyl (2S)-3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate
CID 664807
methyl 2-(dodecylamino)-3-methylbutanoate
CID 63402058
dimethyl 2,3-dihexadecylbutanedioate
CID 141293335
1-ethyl-3-octan-2-ylurea
CID 56827686

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R)-heptan-2-yl]carbamoylamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[(2R)-heptan-2-yl]carbamoylamino]-3-methylbutanoate (CID 2002461) is methyl (2S)-2-[[(2R)-heptan-2-yl]carbamoylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R)-heptan-2-yl]carbamoylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(2R)-heptan-2-yl]carbamoylamino]-3-methylbutanoate is CCCCC[C@@H](C)NC(=O)N[C@H](C(=O)OC)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(2R)-heptan-2-yl]carbamoylamino]-3-methylbutanoate?
The InChIKey is FCIHMOZINGFGQR-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-6-7-8-9-11(4)15-14(18)16-12(10(2)3)13(17)19-5/h10-12H,6-9H2,1-5H3,(H2,15,16,18)/t11-,12+/m1/s1.
What are the key properties of methyl (2S)-2-[[(2R)-heptan-2-yl]carbamoylamino]-3-methylbutanoate?
methyl (2S)-2-[[(2R)-heptan-2-yl]carbamoylamino]-3-methylbutanoate has a molecular weight of 272.39 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R)-heptan-2-yl]carbamoylamino]-3-methylbutanoate is sourced from PubChem (CID 2002461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).