(2S)-2-amino-N-[(3S)-4-oxo-5-propan-2-ylspiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide

C19H27N3O4 — CID 118582224

IUPAC(2S)-2-amino-N-[(3S)-4-oxo-5-propan-2-ylspiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide
SMILESCC(C)N1C(=O)[C@@H](NC(=O)[C@H](C)N)C2(CCOCC2)Oc2ccccc21
InChIInChI=1S/C19H27N3O4/c1-12(2)22-14-6-4-5-7-15(14)26-19(8-10-25-11-9-19)16(18(22)24)21-17(23)13(3)20/h4-7,12-13,16H,8-11,20H2,1-3H3,(H,21,23)/t13-,16+/m0/s1
InChIKeyBWNMOYNIACGQFQ-XJKSGUPXSA-N
MW361.44 g/mol
LogP1.20
Rot. Bonds3

About (2S)-2-amino-N-[(3S)-4-oxo-5-propan-2-ylspiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide

(2S)-2-amino-N-[(3S)-4-oxo-5-propan-2-ylspiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide (PubChem CID 118582224) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is (2S)-2-amino-N-[(3S)-4-oxo-5-propan-2-ylspiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(3S)-4-oxo-5-propan-2-ylspiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide
PubChem CID118582224
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Name(2S)-2-amino-N-[(3S)-4-oxo-5-propan-2-ylspiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide
SMILESCC(C)N1C(=O)[C@@H](NC(=O)[C@H](C)N)C2(CCOCC2)Oc2ccccc21
InChIInChI=1S/C19H27N3O4/c1-12(2)22-14-6-4-5-7-15(14)26-19(8-10-25-11-9-19)16(18(22)24)21-17(23)13(3)20/h4-7,12-13,16H,8-11,20H2,1-3H3,(H,21,23)/t13-,16+/m0/s1
InChIKeyBWNMOYNIACGQFQ-XJKSGUPXSA-N
XLogP1.20
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(3S)-4-oxo-5-propan-2-ylspiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide?
The IUPAC name of (2S)-2-amino-N-[(3S)-4-oxo-5-propan-2-ylspiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide (CID 118582224) is (2S)-2-amino-N-[(3S)-4-oxo-5-propan-2-ylspiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(3S)-4-oxo-5-propan-2-ylspiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[(3S)-4-oxo-5-propan-2-ylspiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide is CC(C)N1C(=O)[C@@H](NC(=O)[C@H](C)N)C2(CCOCC2)Oc2ccccc21.
What is the InChIKey of (2S)-2-amino-N-[(3S)-4-oxo-5-propan-2-ylspiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide?
The InChIKey is BWNMOYNIACGQFQ-XJKSGUPXSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-12(2)22-14-6-4-5-7-15(14)26-19(8-10-25-11-9-19)16(18(22)24)21-17(23)13(3)20/h4-7,12-13,16H,8-11,20H2,1-3H3,(H,21,23)/t13-,16+/m0/s1.
What are the key properties of (2S)-2-amino-N-[(3S)-4-oxo-5-propan-2-ylspiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide?
(2S)-2-amino-N-[(3S)-4-oxo-5-propan-2-ylspiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide has a molecular weight of 361.44 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(3S)-4-oxo-5-propan-2-ylspiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide is sourced from PubChem (CID 118582224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).