benzene;[(2S)-pentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C19H31NO4 — CID 145115183

IUPACbenzene;[(2S)-pentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCC[C@H](C)OC(=O)[C@H](C)NC(=O)OC(C)(C)C.c1ccccc1
InChIInChI=1S/C13H25NO4.C6H6/c1-7-8-9(2)17-11(15)10(3)14-12(16)18-13(4,5)6;1-2-4-6-5-3-1/h9-10H,7-8H2,1-6H3,(H,14,16);1-6H/t9-,10-;/m0./s1
InChIKeyBXCPCCWQRNKHSN-IYPAPVHQSA-N
MW337.46 g/mol
LogP4.32
Rot. Bonds5

About benzene;[(2S)-pentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

benzene;[(2S)-pentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 145115183) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is benzene;[(2S)-pentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namebenzene;[(2S)-pentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID145115183
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Namebenzene;[(2S)-pentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCC[C@H](C)OC(=O)[C@H](C)NC(=O)OC(C)(C)C.c1ccccc1
InChIInChI=1S/C13H25NO4.C6H6/c1-7-8-9(2)17-11(15)10(3)14-12(16)18-13(4,5)6;1-2-4-6-5-3-1/h9-10H,7-8H2,1-6H3,(H,14,16);1-6H/t9-,10-;/m0./s1
InChIKeyBXCPCCWQRNKHSN-IYPAPVHQSA-N
XLogP4.32
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzene;[(2S)-pentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

[(2S)-hexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;toluene
CID 145115289
[(2S)-4,4-dimethylpentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146590290
[(2R,3S)-2-phenoxyhexan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121462634
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 10913206
[(3S)-pent-1-en-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 174331482
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]acetic acid
CID 14629047
[(2S,3R)-6-methyl-3-phenylheptan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121463035
[(3S)-4-ethyl-3-phenylhexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135199460
[(2S,3S)-3-phenoxybutan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121462736
[(3S,4S)-2-methyl-4-propoxypentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121462541
(3-benzyl-4-methyl-4-propoxypentan-2-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121457078
tert-butyl N-[1-(heptan-2-ylamino)-1-oxopropan-2-yl]carbamate
CID 60730983

Frequently Asked Questions

What is the IUPAC name of benzene;[(2S)-pentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of benzene;[(2S)-pentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 145115183) is benzene;[(2S)-pentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for benzene;[(2S)-pentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for benzene;[(2S)-pentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCC[C@H](C)OC(=O)[C@H](C)NC(=O)OC(C)(C)C.c1ccccc1.
What is the InChIKey of benzene;[(2S)-pentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is BXCPCCWQRNKHSN-IYPAPVHQSA-N. The full InChI is InChI=1S/C13H25NO4.C6H6/c1-7-8-9(2)17-11(15)10(3)14-12(16)18-13(4,5)6;1-2-4-6-5-3-1/h9-10H,7-8H2,1-6H3,(H,14,16);1-6H/t9-,10-;/m0./s1.
What are the key properties of benzene;[(2S)-pentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
benzene;[(2S)-pentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 337.46 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;[(2S)-pentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 145115183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).