methyl (2S)-2-[[(2R)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoate

C21H32N2O5 — CID 91746288

IUPACmethyl (2S)-2-[[(2R)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoate
SMILESCCCC[C@H](NC(=O)[C@@H](CCCC)NC(=O)OCc1ccccc1)C(=O)OC
InChIInChI=1S/C21H32N2O5/c1-4-6-13-17(19(24)22-18(14-7-5-2)20(25)27-3)23-21(26)28-15-16-11-9-8-10-12-16/h8-12,17-18H,4-7,13-15H2,1-3H3,(H,22,24)(H,23,26)/t17-,18+/m1/s1
InChIKeySUSGNFISMMGYFW-MSOLQXFVSA-N
MW392.50 g/mol
LogP3.32
Rot. Bonds12

About methyl (2S)-2-[[(2R)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoate

methyl (2S)-2-[[(2R)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoate (PubChem CID 91746288) has the molecular formula C21H32N2O5 and a molecular weight of 392.50 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoate
PubChem CID91746288
Molecular FormulaC21H32N2O5
Molecular Weight392.50 g/mol
Exact Mass392.23
IUPAC Namemethyl (2S)-2-[[(2R)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoate
SMILESCCCC[C@H](NC(=O)[C@@H](CCCC)NC(=O)OCc1ccccc1)C(=O)OC
InChIInChI=1S/C21H32N2O5/c1-4-6-13-17(19(24)22-18(14-7-5-2)20(25)27-3)23-21(26)28-15-16-11-9-8-10-12-16/h8-12,17-18H,4-7,13-15H2,1-3H3,(H,22,24)(H,23,26)/t17-,18+/m1/s1
InChIKeySUSGNFISMMGYFW-MSOLQXFVSA-N
XLogP3.32
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate
CID 3679515
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)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]hexanoate
CID 54442940
methyl (2R)-5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoate
CID 66909168
chloromethyl (2S)-2-(phenylmethoxycarbonylamino)hexanoate
CID 171393372
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 92643508
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
7-O-benzyl 1-O-methyl (2S,6R)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate
CID 12045550
methyl (2R)-6-oxo-2-(phenylmethoxycarbonylamino)hexanoate
CID 11426371
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
methyl (2S)-4-hexylsulfinyl-2-(phenylmethoxycarbonylamino)butanoate
CID 101477331
7-O-benzyl 1-O-methyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate;hydrochloride
CID 69169633

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoate?
The IUPAC name of methyl (2S)-2-[[(2R)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoate (CID 91746288) is methyl (2S)-2-[[(2R)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoate?
The canonical SMILES for methyl (2S)-2-[[(2R)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoate is CCCC[C@H](NC(=O)[C@@H](CCCC)NC(=O)OCc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(2R)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoate?
The InChIKey is SUSGNFISMMGYFW-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H32N2O5/c1-4-6-13-17(19(24)22-18(14-7-5-2)20(25)27-3)23-21(26)28-15-16-11-9-8-10-12-16/h8-12,17-18H,4-7,13-15H2,1-3H3,(H,22,24)(H,23,26)/t17-,18+/m1/s1.
What are the key properties of methyl (2S)-2-[[(2R)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoate?
methyl (2S)-2-[[(2R)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoate has a molecular weight of 392.50 g/mol, XLogP of 3.32, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoate is sourced from PubChem (CID 91746288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).