2-methylpropyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate

C18H28N2O4 — CID 154988305

IUPAC2-methylpropyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate
SMILESCC(C)COC(=O)[C@@H](N)CCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C18H28N2O4/c1-14(2)12-23-17(21)16(19)10-6-7-11-20-18(22)24-13-15-8-4-3-5-9-15/h3-5,8-9,14,16H,6-7,10-13,19H2,1-2H3,(H,20,22)/t16-/m0/s1
InChIKeyDRQPELWHACPBJF-INIZCTEOSA-N
MW336.43 g/mol
LogP2.61
Rot. Bonds10

About 2-methylpropyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate

2-methylpropyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 154988305) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is 2-methylpropyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Name2-methylpropyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate
PubChem CID154988305
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name2-methylpropyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate
SMILESCC(C)COC(=O)[C@@H](N)CCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C18H28N2O4/c1-14(2)12-23-17(21)16(19)10-6-7-11-20-18(22)24-13-15-8-4-3-5-9-15/h3-5,8-9,14,16H,6-7,10-13,19H2,1-2H3,(H,20,22)/t16-/m0/s1
InChIKeyDRQPELWHACPBJF-INIZCTEOSA-N
XLogP2.61
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808145
benzyl (2R)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808146
benzyl N-(6-methylheptyl)carbamate
CID 59918495
2-trimethylsilylethyl 2-amino-6-(phenylmethoxycarbonylamino)hexanoate
CID 20626808
(2S)-2-amino-7-(phenylmethoxycarbonylamino)heptanoic acid
CID 23561663
bis(2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid);copper
CID 10579765
benzyl (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate;hydrochloride
CID 70414486
benzyl N-[5-amino-6-(butylamino)-6-oxohexyl]carbamate
CID 156743341
phenacyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate
CID 70089794
benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70245619
6-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoic acid
CID 155369198
methyl (2S)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of 2-methylpropyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate (CID 154988305) is 2-methylpropyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for 2-methylpropyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for 2-methylpropyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate is CC(C)COC(=O)[C@@H](N)CCCCNC(=O)OCc1ccccc1.
What is the InChIKey of 2-methylpropyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is DRQPELWHACPBJF-INIZCTEOSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-14(2)12-23-17(21)16(19)10-6-7-11-20-18(22)24-13-15-8-4-3-5-9-15/h3-5,8-9,14,16H,6-7,10-13,19H2,1-2H3,(H,20,22)/t16-/m0/s1.
What are the key properties of 2-methylpropyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate?
2-methylpropyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 336.43 g/mol, XLogP of 2.61, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 154988305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).