(3S)-2-[(2S)-2,6-diaminohexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C16H23N3O3 — CID 44588807

IUPAC(3S)-2-[(2S)-2,6-diaminohexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESNCCCC[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C16H23N3O3/c17-8-4-3-7-13(18)15(20)19-10-12-6-2-1-5-11(12)9-14(19)16(21)22/h1-2,5-6,13-14H,3-4,7-10,17-18H2,(H,21,22)/t13-,14-/m0/s1
InChIKeyRBNBYHKGECMBTB-KBPBESRZSA-N
MW305.38 g/mol
LogP0.48
Rot. Bonds6

About (3S)-2-[(2S)-2,6-diaminohexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-[(2S)-2,6-diaminohexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 44588807) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is (3S)-2-[(2S)-2,6-diaminohexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[(2S)-2,6-diaminohexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID44588807
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name(3S)-2-[(2S)-2,6-diaminohexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESNCCCC[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C16H23N3O3/c17-8-4-3-7-13(18)15(20)19-10-12-6-2-1-5-11(12)9-14(19)16(21)22/h1-2,5-6,13-14H,3-4,7-10,17-18H2,(H,21,22)/t13-,14-/m0/s1
InChIKeyRBNBYHKGECMBTB-KBPBESRZSA-N
XLogP0.48
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-2,6-diaminohexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-[(2S)-2,6-diaminohexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 44588807) is (3S)-2-[(2S)-2,6-diaminohexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[(2S)-2,6-diaminohexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-[(2S)-2,6-diaminohexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is NCCCC[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O.
What is the InChIKey of (3S)-2-[(2S)-2,6-diaminohexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is RBNBYHKGECMBTB-KBPBESRZSA-N. The full InChI is InChI=1S/C16H23N3O3/c17-8-4-3-7-13(18)15(20)19-10-12-6-2-1-5-11(12)9-14(19)16(21)22/h1-2,5-6,13-14H,3-4,7-10,17-18H2,(H,21,22)/t13-,14-/m0/s1.
What are the key properties of (3S)-2-[(2S)-2,6-diaminohexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-[(2S)-2,6-diaminohexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 305.38 g/mol, XLogP of 0.48, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2S)-2,6-diaminohexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 44588807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).