(2R)-2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)pentanoic acid

C16H22N2O3 — CID 107566939

IUPAC(2R)-2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)pentanoic acid
SMILESCCC[C@@H](NC(=O)N1CCCc2ccccc2C1)C(=O)O
InChIInChI=1S/C16H22N2O3/c1-2-6-14(15(19)20)17-16(21)18-10-5-9-12-7-3-4-8-13(12)11-18/h3-4,7-8,14H,2,5-6,9-11H2,1H3,(H,17,21)(H,19,20)/t14-/m1/s1
InChIKeyNRLWGHAEMHJYRJ-CQSZACIVSA-N
MW290.36 g/mol
LogP2.40
Rot. Bonds4

About (2R)-2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)pentanoic acid

(2R)-2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)pentanoic acid (PubChem CID 107566939) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is (2R)-2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)pentanoic acid.

Molecular Properties

Compound Name(2R)-2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)pentanoic acid
PubChem CID107566939
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name(2R)-2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)pentanoic acid
SMILESCCC[C@@H](NC(=O)N1CCCc2ccccc2C1)C(=O)O
InChIInChI=1S/C16H22N2O3/c1-2-6-14(15(19)20)17-16(21)18-10-5-9-12-7-3-4-8-13(12)11-18/h3-4,7-8,14H,2,5-6,9-11H2,1H3,(H,17,21)(H,19,20)/t14-/m1/s1
InChIKeyNRLWGHAEMHJYRJ-CQSZACIVSA-N
XLogP2.40
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)pentanoic acid
CID 107566072
(2R)-2-(1,3-dihydroisoindole-2-carbonylamino)pentanoic acid
CID 107566796
(2R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-4-hydroxybutanoic acid
CID 107825907
3-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)butanoic acid
CID 63153924
3-hydroxy-2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)butanoic acid
CID 63153624
(2S)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]hexanoic acid
CID 120614459
(2S)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonylamino)hexanoic acid
CID 107145271
(2S)-2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]pentanoic acid
CID 107566616
(2S)-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoic acid
CID 107565857
N-(5-methylhexan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 78833930
2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-thiophen-3-ylpropanoic acid
CID 167984088
2-(3,4-dihydro-2H-quinoline-1-carbonylamino)butanoic acid
CID 61185072

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)pentanoic acid?
The IUPAC name of (2R)-2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)pentanoic acid (CID 107566939) is (2R)-2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)pentanoic acid.
What is the SMILES notation for (2R)-2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)pentanoic acid?
The canonical SMILES for (2R)-2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)pentanoic acid is CCC[C@@H](NC(=O)N1CCCc2ccccc2C1)C(=O)O.
What is the InChIKey of (2R)-2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)pentanoic acid?
The InChIKey is NRLWGHAEMHJYRJ-CQSZACIVSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-2-6-14(15(19)20)17-16(21)18-10-5-9-12-7-3-4-8-13(12)11-18/h3-4,7-8,14H,2,5-6,9-11H2,1H3,(H,17,21)(H,19,20)/t14-/m1/s1.
What are the key properties of (2R)-2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)pentanoic acid?
(2R)-2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)pentanoic acid has a molecular weight of 290.36 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)pentanoic acid is sourced from PubChem (CID 107566939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).