(2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]-methylamino]-3-cyclopropylpropanoic acid

C13H22N2O3 — CID 171550082

IUPAC(2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]-methylamino]-3-cyclopropylpropanoic acid
SMILESCN(C(=O)[C@@H](N)CC1CC1)[C@@H](CC1CC1)C(=O)O
InChIInChI=1S/C13H22N2O3/c1-15(11(13(17)18)7-9-4-5-9)12(16)10(14)6-8-2-3-8/h8-11H,2-7,14H2,1H3,(H,17,18)/t10-,11-/m0/s1
InChIKeyIVQPMRUHDJYTCT-QWRGUYRKSA-N
MW254.33 g/mol
LogP0.83
Rot. Bonds7

About (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]-methylamino]-3-cyclopropylpropanoic acid

(2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]-methylamino]-3-cyclopropylpropanoic acid (PubChem CID 171550082) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]-methylamino]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]-methylamino]-3-cyclopropylpropanoic acid
PubChem CID171550082
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name(2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]-methylamino]-3-cyclopropylpropanoic acid
SMILESCN(C(=O)[C@@H](N)CC1CC1)[C@@H](CC1CC1)C(=O)O
InChIInChI=1S/C13H22N2O3/c1-15(11(13(17)18)7-9-4-5-9)12(16)10(14)6-8-2-3-8/h8-11H,2-7,14H2,1H3,(H,17,18)/t10-,11-/m0/s1
InChIKeyIVQPMRUHDJYTCT-QWRGUYRKSA-N
XLogP0.83
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-cyclopropylpropanoic acid
CID 519178
3-cyclopropyl-2-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoic acid
CID 174241820
2-amino-3-cyclohexyl-N,N-dimethylpropanamide
CID 83618462
(2S)-2-amino-3-(4-methylcyclohexyl)propanoic acid
CID 59382839
(2S)-2-amino-N-benzyl-3-cyclopropyl-N-methylpropanamide
CID 130520934
2-amino-3-cyclopentyl-N-ethyl-N-methylpropanamide
CID 83618452
2-[[(2S)-2-aminohexanoyl]-methylamino]butanoic acid
CID 107145294
3-cyclobutyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 116861122
2-amino-N,N-dimethyl-3-(1-methylpyrrolidin-3-yl)propanamide
CID 116850275
(2S)-2-amino-3-cyclopropylpropanoic acid;(3S)-3-(cyclopropylmethyl)pentan-2-one
CID 159347857
methyl 2-amino-3-cyclopropylpropanoate;hydrochloride
CID 66593108
(2S)-2-amino-N-(1-cyclopropylethyl)-N-methylpentanamide
CID 107568254

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]-methylamino]-3-cyclopropylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]-methylamino]-3-cyclopropylpropanoic acid (CID 171550082) is (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]-methylamino]-3-cyclopropylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]-methylamino]-3-cyclopropylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]-methylamino]-3-cyclopropylpropanoic acid is CN(C(=O)[C@@H](N)CC1CC1)[C@@H](CC1CC1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]-methylamino]-3-cyclopropylpropanoic acid?
The InChIKey is IVQPMRUHDJYTCT-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-15(11(13(17)18)7-9-4-5-9)12(16)10(14)6-8-2-3-8/h8-11H,2-7,14H2,1H3,(H,17,18)/t10-,11-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]-methylamino]-3-cyclopropylpropanoic acid?
(2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]-methylamino]-3-cyclopropylpropanoic acid has a molecular weight of 254.33 g/mol, XLogP of 0.83, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]-methylamino]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 171550082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).