(3S)-2-[(2S)-2-amino-4-carboxybutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C15H18N2O5 — CID 44588863

IUPAC(3S)-2-[(2S)-2-amino-4-carboxybutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESN[C@@H](CCC(=O)O)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C15H18N2O5/c16-11(5-6-13(18)19)14(20)17-8-10-4-2-1-3-9(10)7-12(17)15(21)22/h1-4,11-12H,5-8,16H2,(H,18,19)(H,21,22)/t11-,12-/m0/s1
InChIKeyABZLLMYKKBMBHH-RYUDHWBXSA-N
MW306.32 g/mol
LogP0.22
Rot. Bonds5

About (3S)-2-[(2S)-2-amino-4-carboxybutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-[(2S)-2-amino-4-carboxybutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 44588863) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is (3S)-2-[(2S)-2-amino-4-carboxybutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[(2S)-2-amino-4-carboxybutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID44588863
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Name(3S)-2-[(2S)-2-amino-4-carboxybutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESN[C@@H](CCC(=O)O)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C15H18N2O5/c16-11(5-6-13(18)19)14(20)17-8-10-4-2-1-3-9(10)7-12(17)15(21)22/h1-4,11-12H,5-8,16H2,(H,18,19)(H,21,22)/t11-,12-/m0/s1
InChIKeyABZLLMYKKBMBHH-RYUDHWBXSA-N
XLogP0.22
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-2-amino-4-carboxybutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-[(2S)-2-amino-4-carboxybutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 44588863) is (3S)-2-[(2S)-2-amino-4-carboxybutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[(2S)-2-amino-4-carboxybutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-[(2S)-2-amino-4-carboxybutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is N[C@@H](CCC(=O)O)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O.
What is the InChIKey of (3S)-2-[(2S)-2-amino-4-carboxybutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is ABZLLMYKKBMBHH-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H18N2O5/c16-11(5-6-13(18)19)14(20)17-8-10-4-2-1-3-9(10)7-12(17)15(21)22/h1-4,11-12H,5-8,16H2,(H,18,19)(H,21,22)/t11-,12-/m0/s1.
What are the key properties of (3S)-2-[(2S)-2-amino-4-carboxybutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-[(2S)-2-amino-4-carboxybutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 306.32 g/mol, XLogP of 0.22, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2S)-2-amino-4-carboxybutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 44588863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).