(2S)-2-(methylamino)-3-phenylpropanoic acid;(2S)-1-methylpyrrolidine-2-carboxylic acid

C16H24N2O4 — CID 161392114

IUPAC(2S)-2-(methylamino)-3-phenylpropanoic acid;(2S)-1-methylpyrrolidine-2-carboxylic acid
SMILESCN1CCC[C@H]1C(=O)O.CN[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C10H13NO2.C6H11NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8;1-7-4-2-3-5(7)6(8)9/h2-6,9,11H,7H2,1H3,(H,12,13);5H,2-4H2,1H3,(H,8,9)/t9-;5-/m00/s1
InChIKeyVTCUDUSELJBHKK-LMECJBHSSA-N
MW308.38 g/mol
LogP1.07
Rot. Bonds5

About (2S)-2-(methylamino)-3-phenylpropanoic acid;(2S)-1-methylpyrrolidine-2-carboxylic acid

(2S)-2-(methylamino)-3-phenylpropanoic acid;(2S)-1-methylpyrrolidine-2-carboxylic acid (PubChem CID 161392114) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is (2S)-2-(methylamino)-3-phenylpropanoic acid;(2S)-1-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-(methylamino)-3-phenylpropanoic acid;(2S)-1-methylpyrrolidine-2-carboxylic acid
PubChem CID161392114
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name(2S)-2-(methylamino)-3-phenylpropanoic acid;(2S)-1-methylpyrrolidine-2-carboxylic acid
SMILESCN1CCC[C@H]1C(=O)O.CN[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C10H13NO2.C6H11NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8;1-7-4-2-3-5(7)6(8)9/h2-6,9,11H,7H2,1H3,(H,12,13);5H,2-4H2,1H3,(H,8,9)/t9-;5-/m00/s1
InChIKeyVTCUDUSELJBHKK-LMECJBHSSA-N
XLogP1.07
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10039116
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
1-(1-methylpyrrolidin-2-yl)-2-phenylethanone
CID 129033929
(2S)-1-methylpyrrolidine-2-carboxylic acid
CID 158548617
(2S)-2-aminopropanoic acid;(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 67559512
methyl 2-[[2-[1-(1-methylpyrrolidine-2-carbonyl)piperidin-4-yl]acetyl]amino]-3-phenylpropanoate
CID 134355725
1-methylpyrrolidine-2-carboxylic acid;hydrate
CID 2849411
2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-phenylpropanoic acid
CID 70044514
1-(1-phenylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 63010608
(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 11902969
1-[(2R)-3-phenyl-2-(propan-2-ylsulfamoylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 67652168
(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 10403659

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-3-phenylpropanoic acid;(2S)-1-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-2-(methylamino)-3-phenylpropanoic acid;(2S)-1-methylpyrrolidine-2-carboxylic acid (CID 161392114) is (2S)-2-(methylamino)-3-phenylpropanoic acid;(2S)-1-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-2-(methylamino)-3-phenylpropanoic acid;(2S)-1-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-2-(methylamino)-3-phenylpropanoic acid;(2S)-1-methylpyrrolidine-2-carboxylic acid is CN1CCC[C@H]1C(=O)O.CN[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(methylamino)-3-phenylpropanoic acid;(2S)-1-methylpyrrolidine-2-carboxylic acid?
The InChIKey is VTCUDUSELJBHKK-LMECJBHSSA-N. The full InChI is InChI=1S/C10H13NO2.C6H11NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8;1-7-4-2-3-5(7)6(8)9/h2-6,9,11H,7H2,1H3,(H,12,13);5H,2-4H2,1H3,(H,8,9)/t9-;5-/m00/s1.
What are the key properties of (2S)-2-(methylamino)-3-phenylpropanoic acid;(2S)-1-methylpyrrolidine-2-carboxylic acid?
(2S)-2-(methylamino)-3-phenylpropanoic acid;(2S)-1-methylpyrrolidine-2-carboxylic acid has a molecular weight of 308.38 g/mol, XLogP of 1.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)-3-phenylpropanoic acid;(2S)-1-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 161392114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).