4-[(2S,3S)-2-amino-3-methylpentanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C15H21N3O3 — CID 61254036

IUPAC4-[(2S,3S)-2-amino-3-methylpentanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC[C@H](C)[C@H](N)C(=O)N1CC(C(N)=O)Oc2ccccc21
InChIInChI=1S/C15H21N3O3/c1-3-9(2)13(16)15(20)18-8-12(14(17)19)21-11-7-5-4-6-10(11)18/h4-7,9,12-13H,3,8,16H2,1-2H3,(H2,17,19)/t9-,12?,13-/m0/s1
InChIKeyQYVZLQDELVWSDJ-SKGBEAKQSA-N
MW291.35 g/mol
LogP0.64
Rot. Bonds4

About 4-[(2S,3S)-2-amino-3-methylpentanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-[(2S,3S)-2-amino-3-methylpentanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 61254036) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-[(2S,3S)-2-amino-3-methylpentanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-[(2S,3S)-2-amino-3-methylpentanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID61254036
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name4-[(2S,3S)-2-amino-3-methylpentanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC[C@H](C)[C@H](N)C(=O)N1CC(C(N)=O)Oc2ccccc21
InChIInChI=1S/C15H21N3O3/c1-3-9(2)13(16)15(20)18-8-12(14(17)19)21-11-7-5-4-6-10(11)18/h4-7,9,12-13H,3,8,16H2,1-2H3,(H2,17,19)/t9-,12?,13-/m0/s1
InChIKeyQYVZLQDELVWSDJ-SKGBEAKQSA-N
XLogP0.64
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-amino-3-methylbutanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 61252660
ethyl 4-(2-methylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 54450342
4-[2-(ethylamino)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 60703361
4-(2-amino-3-methoxypropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 81089567
4-[2-(propylamino)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 60703399
(2S)-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 129365095
ethyl 4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 13425083
(2S)-4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 25387543
4-propan-2-ylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 62999290
4-[2-(azetidin-3-yl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 64611011
(2R)-4-[(4-propan-2-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 27024903
4-(5-aminohexanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 82850277

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S)-2-amino-3-methylpentanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-[(2S,3S)-2-amino-3-methylpentanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 61254036) is 4-[(2S,3S)-2-amino-3-methylpentanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-[(2S,3S)-2-amino-3-methylpentanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-[(2S,3S)-2-amino-3-methylpentanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC[C@H](C)[C@H](N)C(=O)N1CC(C(N)=O)Oc2ccccc21.
What is the InChIKey of 4-[(2S,3S)-2-amino-3-methylpentanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is QYVZLQDELVWSDJ-SKGBEAKQSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-3-9(2)13(16)15(20)18-8-12(14(17)19)21-11-7-5-4-6-10(11)18/h4-7,9,12-13H,3,8,16H2,1-2H3,(H2,17,19)/t9-,12?,13-/m0/s1.
What are the key properties of 4-[(2S,3S)-2-amino-3-methylpentanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-[(2S,3S)-2-amino-3-methylpentanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 291.35 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S)-2-amino-3-methylpentanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 61254036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).