(2S)-3-[(2R)-2-[3-amino-2-(1H-imidazol-2-yl)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(2-methylpropoxycarbonylamino)propanoic acid

C22H27N5O7 — CID 70009129

IUPAC(2S)-3-[(2R)-2-[3-amino-2-(1H-imidazol-2-yl)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(2-methylpropoxycarbonylamino)propanoic acid
SMILESCC(C)COC(=O)N[C@@H](Cc1ccc2c(c1)NC(=O)[C@@H](CC(C(N)=O)c1ncc[nH]1)O2)C(=O)O
InChIInChI=1S/C22H27N5O7/c1-11(2)10-33-22(32)27-15(21(30)31)8-12-3-4-16-14(7-12)26-20(29)17(34-16)9-13(18(23)28)19-24-5-6-25-19/h3-7,11,13,15,17H,8-10H2,1-2H3,(H2,23,28)(H,24,25)(H,26,29)(H,27,32)(H,30,31)/t13?,15-,17+/m0/s1
InChIKeyOXISUAAGUKRANI-BOBJKBKNSA-N
MW473.49 g/mol
LogP1.15
Rot. Bonds10

About (2S)-3-[(2R)-2-[3-amino-2-(1H-imidazol-2-yl)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(2-methylpropoxycarbonylamino)propanoic acid

(2S)-3-[(2R)-2-[3-amino-2-(1H-imidazol-2-yl)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(2-methylpropoxycarbonylamino)propanoic acid (PubChem CID 70009129) has the molecular formula C22H27N5O7 and a molecular weight of 473.49 g/mol. Its IUPAC name is (2S)-3-[(2R)-2-[3-amino-2-(1H-imidazol-2-yl)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(2-methylpropoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[(2R)-2-[3-amino-2-(1H-imidazol-2-yl)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(2-methylpropoxycarbonylamino)propanoic acid
PubChem CID70009129
Molecular FormulaC22H27N5O7
Molecular Weight473.49 g/mol
Exact Mass473.19
IUPAC Name(2S)-3-[(2R)-2-[3-amino-2-(1H-imidazol-2-yl)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(2-methylpropoxycarbonylamino)propanoic acid
SMILESCC(C)COC(=O)N[C@@H](Cc1ccc2c(c1)NC(=O)[C@@H](CC(C(N)=O)c1ncc[nH]1)O2)C(=O)O
InChIInChI=1S/C22H27N5O7/c1-11(2)10-33-22(32)27-15(21(30)31)8-12-3-4-16-14(7-12)26-20(29)17(34-16)9-13(18(23)28)19-24-5-6-25-19/h3-7,11,13,15,17H,8-10H2,1-2H3,(H2,23,28)(H,24,25)(H,26,29)(H,27,32)(H,30,31)/t13?,15-,17+/m0/s1
InChIKeyOXISUAAGUKRANI-BOBJKBKNSA-N
XLogP1.15
TPSA185.73 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 51.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S)-3-[(2R)-2-[3-amino-2-(1H-imidazol-2-yl)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(2-methylpropoxycarbonylamino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[2-(1H-imidazol-2-ylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10182960
(2S)-3-[2-(carboxymethyl)-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 70009459
2-(2,2-dimethylpropoxycarbonylamino)-3-[3-oxo-2-(3-oxo-3-phenylmethoxypropyl)-4H-1,4-benzoxazin-6-yl]propanoic acid
CID 69218340
(2S)-2-(butylsulfonylamino)-3-[2-[2-(1H-imidazol-2-ylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoic acid
CID 20583040
(2S)-2-(benzenesulfonamido)-3-[(2R)-2-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoic acid
CID 20583017
(2S)-3-[2-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(3,3-dichloro-2-methylbutan-2-yl)oxycarbonylamino]propanoic acid
CID 59061886
(3S)-3-[[(2S)-2-[[(2S)-5-amino-2-(2-methylpropoxycarbonylamino)-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 53363369
(2S)-3-[(2S)-7-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170167556
(2R)-2-(2-methylpropoxycarbonylamino)-4-phenylbutanoic acid
CID 58474049
methyl 2-(butoxycarbonylamino)-3-[(2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoate
CID 68641059
[(2S)-1-amino-3-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]carbamic acid
CID 170167552
3-methoxy-2-(2-methylpropoxycarbonylamino)propanoic acid
CID 81076672

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2R)-2-[3-amino-2-(1H-imidazol-2-yl)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(2-methylpropoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-[(2R)-2-[3-amino-2-(1H-imidazol-2-yl)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(2-methylpropoxycarbonylamino)propanoic acid (CID 70009129) is (2S)-3-[(2R)-2-[3-amino-2-(1H-imidazol-2-yl)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(2-methylpropoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[(2R)-2-[3-amino-2-(1H-imidazol-2-yl)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(2-methylpropoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-[(2R)-2-[3-amino-2-(1H-imidazol-2-yl)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(2-methylpropoxycarbonylamino)propanoic acid is CC(C)COC(=O)N[C@@H](Cc1ccc2c(c1)NC(=O)[C@@H](CC(C(N)=O)c1ncc[nH]1)O2)C(=O)O.
What is the InChIKey of (2S)-3-[(2R)-2-[3-amino-2-(1H-imidazol-2-yl)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(2-methylpropoxycarbonylamino)propanoic acid?
The InChIKey is OXISUAAGUKRANI-BOBJKBKNSA-N. The full InChI is InChI=1S/C22H27N5O7/c1-11(2)10-33-22(32)27-15(21(30)31)8-12-3-4-16-14(7-12)26-20(29)17(34-16)9-13(18(23)28)19-24-5-6-25-19/h3-7,11,13,15,17H,8-10H2,1-2H3,(H2,23,28)(H,24,25)(H,26,29)(H,27,32)(H,30,31)/t13?,15-,17+/m0/s1.
What are the key properties of (2S)-3-[(2R)-2-[3-amino-2-(1H-imidazol-2-yl)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(2-methylpropoxycarbonylamino)propanoic acid?
(2S)-3-[(2R)-2-[3-amino-2-(1H-imidazol-2-yl)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(2-methylpropoxycarbonylamino)propanoic acid has a molecular weight of 473.49 g/mol, XLogP of 1.15, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2R)-2-[3-amino-2-(1H-imidazol-2-yl)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(2-methylpropoxycarbonylamino)propanoic acid is sourced from PubChem (CID 70009129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).