(3S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C16H18N4O3 — CID 44588806

IUPAC(3S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C16H18N4O3/c17-13(6-12-7-18-9-19-12)15(21)20-8-11-4-2-1-3-10(11)5-14(20)16(22)23/h1-4,7,9,13-14H,5-6,8,17H2,(H,18,19)(H,22,23)/t13-,14-/m0/s1
InChIKeySOMMQQWLIGMQQM-KBPBESRZSA-N
MW314.35 g/mol
LogP0.32
Rot. Bonds4

About (3S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 44588806) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is (3S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID44588806
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name(3S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C16H18N4O3/c17-13(6-12-7-18-9-19-12)15(21)20-8-11-4-2-1-3-10(11)5-14(20)16(22)23/h1-4,7,9,13-14H,5-6,8,17H2,(H,18,19)(H,22,23)/t13-,14-/m0/s1
InChIKeySOMMQQWLIGMQQM-KBPBESRZSA-N
XLogP0.32
TPSA112.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 50.32
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-3-(1H-imidazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 44588806) is (3S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is N[C@@H](Cc1cnc[nH]1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O.
What is the InChIKey of (3S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is SOMMQQWLIGMQQM-KBPBESRZSA-N. The full InChI is InChI=1S/C16H18N4O3/c17-13(6-12-7-18-9-19-12)15(21)20-8-11-4-2-1-3-10(11)5-14(20)16(22)23/h1-4,7,9,13-14H,5-6,8,17H2,(H,18,19)(H,22,23)/t13-,14-/m0/s1.
What are the key properties of (3S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 314.35 g/mol, XLogP of 0.32, 4 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-3-(1H-imidazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 44588806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).