methyl (2R,3S)-2-[[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-methylpentanoate

C16H19ClN2O5 — CID 8986799

IUPACmethyl (2R,3S)-2-[[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@@H](NC(=O)Cn1c(=O)oc2cc(Cl)ccc21)C(=O)OC
InChIInChI=1S/C16H19ClN2O5/c1-4-9(2)14(15(21)23-3)18-13(20)8-19-11-6-5-10(17)7-12(11)24-16(19)22/h5-7,9,14H,4,8H2,1-3H3,(H,18,20)/t9-,14+/m0/s1
InChIKeyVCBNBSHSMYLRKI-LKFCYVNXSA-N
MW354.79 g/mol
LogP1.95
Rot. Bonds6

About methyl (2R,3S)-2-[[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-methylpentanoate

methyl (2R,3S)-2-[[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-methylpentanoate (PubChem CID 8986799) has the molecular formula C16H19ClN2O5 and a molecular weight of 354.79 g/mol. Its IUPAC name is methyl (2R,3S)-2-[[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-[[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-methylpentanoate
PubChem CID8986799
Molecular FormulaC16H19ClN2O5
Molecular Weight354.79 g/mol
Exact Mass354.10
IUPAC Namemethyl (2R,3S)-2-[[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@@H](NC(=O)Cn1c(=O)oc2cc(Cl)ccc21)C(=O)OC
InChIInChI=1S/C16H19ClN2O5/c1-4-9(2)14(15(21)23-3)18-13(20)8-19-11-6-5-10(17)7-12(11)24-16(19)22/h5-7,9,14H,4,8H2,1-3H3,(H,18,20)/t9-,14+/m0/s1
InChIKeyVCBNBSHSMYLRKI-LKFCYVNXSA-N
XLogP1.95
TPSA90.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2R,3S)-2-[[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-methylpentanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-2-[[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-phenylpropanoate
CID 8986905
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(2S)-5-methylhexan-2-yl]acetamide
CID 8986893
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-ethylacetamide
CID 20949278
ethyl N-[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]carbamate
CID 8986413
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methylacetamide
CID 8986285
2-(6-amino-2-oxo-1,3-benzoxazol-3-yl)-N-pentan-3-ylacetamide
CID 61489818
methyl (2S)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-hydroxypropanoate
CID 9278128
N-[(1S)-1-(1-adamantyl)ethyl]-2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 8986308
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-thiophen-2-ylpropan-2-yl)acetamide
CID 46964428
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-cyclopropylacetamide
CID 8986163
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N,N-bis(2-methylpropyl)acetamide
CID 69033756
N-(4-acetylphenyl)-2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 8986207

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-[[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-methylpentanoate?
The IUPAC name of methyl (2R,3S)-2-[[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-methylpentanoate (CID 8986799) is methyl (2R,3S)-2-[[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl (2R,3S)-2-[[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl (2R,3S)-2-[[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-methylpentanoate is CC[C@H](C)[C@@H](NC(=O)Cn1c(=O)oc2cc(Cl)ccc21)C(=O)OC.
What is the InChIKey of methyl (2R,3S)-2-[[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-methylpentanoate?
The InChIKey is VCBNBSHSMYLRKI-LKFCYVNXSA-N. The full InChI is InChI=1S/C16H19ClN2O5/c1-4-9(2)14(15(21)23-3)18-13(20)8-19-11-6-5-10(17)7-12(11)24-16(19)22/h5-7,9,14H,4,8H2,1-3H3,(H,18,20)/t9-,14+/m0/s1.
What are the key properties of methyl (2R,3S)-2-[[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-methylpentanoate?
methyl (2R,3S)-2-[[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-methylpentanoate has a molecular weight of 354.79 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-[[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-methylpentanoate is sourced from PubChem (CID 8986799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).