(2S)-4-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonylamino)-2-hydroxybutanoic acid

C14H18N2O5 — CID 107839885

IUPAC(2S)-4-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonylamino)-2-hydroxybutanoic acid
SMILESO=C(O)[C@@H](O)CCNC(=O)N1CCOc2ccccc2C1
InChIInChI=1S/C14H18N2O5/c17-11(13(18)19)5-6-15-14(20)16-7-8-21-12-4-2-1-3-10(12)9-16/h1-4,11,17H,5-9H2,(H,15,20)(H,18,19)/t11-/m0/s1
InChIKeyXCAOQSQMGZJVLF-NSHDSACASA-N
MW294.31 g/mol
LogP0.43
Rot. Bonds4

About (2S)-4-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonylamino)-2-hydroxybutanoic acid

(2S)-4-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonylamino)-2-hydroxybutanoic acid (PubChem CID 107839885) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is (2S)-4-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonylamino)-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-4-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonylamino)-2-hydroxybutanoic acid
PubChem CID107839885
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name(2S)-4-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonylamino)-2-hydroxybutanoic acid
SMILESO=C(O)[C@@H](O)CCNC(=O)N1CCOc2ccccc2C1
InChIInChI=1S/C14H18N2O5/c17-11(13(18)19)5-6-15-14(20)16-7-8-21-12-4-2-1-3-10(12)9-16/h1-4,11,17H,5-9H2,(H,15,20)(H,18,19)/t11-/m0/s1
InChIKeyXCAOQSQMGZJVLF-NSHDSACASA-N
XLogP0.43
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2-hydroxybutanoic acid
CID 107838164
2-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonylamino)-3-methoxypropanoic acid
CID 81084567
2-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-oxopentanoic acid
CID 166748781
N-[(2S)-2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 125446463
3-[(8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]propanoic acid
CID 122018132
N-[(2R)-4-pyrazol-1-ylbutan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 126435475
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(2-hydroxyphenyl)methanone
CID 61149413
2-amino-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentan-1-one
CID 61219541
7-chloro-N-(4-hydroxybutyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 122566912
ethyl 3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 61068779
2-bromo-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 107904804
(2S)-2-hydroxy-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonylamino)butanoic acid
CID 107840294

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonylamino)-2-hydroxybutanoic acid?
The IUPAC name of (2S)-4-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonylamino)-2-hydroxybutanoic acid (CID 107839885) is (2S)-4-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonylamino)-2-hydroxybutanoic acid.
What is the SMILES notation for (2S)-4-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonylamino)-2-hydroxybutanoic acid?
The canonical SMILES for (2S)-4-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonylamino)-2-hydroxybutanoic acid is O=C(O)[C@@H](O)CCNC(=O)N1CCOc2ccccc2C1.
What is the InChIKey of (2S)-4-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonylamino)-2-hydroxybutanoic acid?
The InChIKey is XCAOQSQMGZJVLF-NSHDSACASA-N. The full InChI is InChI=1S/C14H18N2O5/c17-11(13(18)19)5-6-15-14(20)16-7-8-21-12-4-2-1-3-10(12)9-16/h1-4,11,17H,5-9H2,(H,15,20)(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-4-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonylamino)-2-hydroxybutanoic acid?
(2S)-4-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonylamino)-2-hydroxybutanoic acid has a molecular weight of 294.31 g/mol, XLogP of 0.43, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonylamino)-2-hydroxybutanoic acid is sourced from PubChem (CID 107839885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).