methyl (2R)-2-(chloroamino)-6-(phenylmethoxycarbonylamino)hexanoate

C15H21ClN2O4 — CID 170067550

IUPACmethyl (2R)-2-(chloroamino)-6-(phenylmethoxycarbonylamino)hexanoate
SMILESCOC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NCl
InChIInChI=1S/C15H21ClN2O4/c1-21-14(19)13(18-16)9-5-6-10-17-15(20)22-11-12-7-3-2-4-8-12/h2-4,7-8,13,18H,5-6,9-11H2,1H3,(H,17,20)/t13-/m1/s1
InChIKeyTXUDDFQGJUYCII-CYBMUJFWSA-N
MW328.80 g/mol
LogP2.37
Rot. Bonds9

About methyl (2R)-2-(chloroamino)-6-(phenylmethoxycarbonylamino)hexanoate

methyl (2R)-2-(chloroamino)-6-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 170067550) has the molecular formula C15H21ClN2O4 and a molecular weight of 328.80 g/mol. Its IUPAC name is methyl (2R)-2-(chloroamino)-6-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(chloroamino)-6-(phenylmethoxycarbonylamino)hexanoate
PubChem CID170067550
Molecular FormulaC15H21ClN2O4
Molecular Weight328.80 g/mol
Exact Mass328.12
IUPAC Namemethyl (2R)-2-(chloroamino)-6-(phenylmethoxycarbonylamino)hexanoate
SMILESCOC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NCl
InChIInChI=1S/C15H21ClN2O4/c1-21-14(19)13(18-16)9-5-6-10-17-15(20)22-11-12-7-3-2-4-8-12/h2-4,7-8,13,18H,5-6,9-11H2,1H3,(H,17,20)/t13-/m1/s1
InChIKeyTXUDDFQGJUYCII-CYBMUJFWSA-N
XLogP2.37
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 129176054
methyl (2S)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078
methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 18396930
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
(2R)-2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;propane
CID 158989140
methyl (2S)-2-(tert-butylcarbamoylamino)-6-(phenylmethoxycarbonylamino)hexanoate
CID 53316723
methyl (2S)-2-[(2-methoxy-2-oxoethyl)carbamoylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 53316725
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 99658303
benzyl N-[(5S)-6-amino-5-[[(2S)-2-(chloroamino)-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 126712953
methyl (2S)-2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 10672089
(2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 67585772
benzyl N-(6-methylheptyl)carbamate
CID 59918495

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(chloroamino)-6-(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of methyl (2R)-2-(chloroamino)-6-(phenylmethoxycarbonylamino)hexanoate (CID 170067550) is methyl (2R)-2-(chloroamino)-6-(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for methyl (2R)-2-(chloroamino)-6-(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for methyl (2R)-2-(chloroamino)-6-(phenylmethoxycarbonylamino)hexanoate is COC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NCl.
What is the InChIKey of methyl (2R)-2-(chloroamino)-6-(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is TXUDDFQGJUYCII-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H21ClN2O4/c1-21-14(19)13(18-16)9-5-6-10-17-15(20)22-11-12-7-3-2-4-8-12/h2-4,7-8,13,18H,5-6,9-11H2,1H3,(H,17,20)/t13-/m1/s1.
What are the key properties of methyl (2R)-2-(chloroamino)-6-(phenylmethoxycarbonylamino)hexanoate?
methyl (2R)-2-(chloroamino)-6-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 328.80 g/mol, XLogP of 2.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(chloroamino)-6-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 170067550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).