methyl (2S)-2-[[(2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate

C20H30N2O5 — CID 92840647

IUPACmethyl (2S)-2-[[(2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
SMILESCCC[C@H](NC(=O)[C@H](NC(=O)OCc1ccccc1)[C@H](C)CC)C(=O)OC
InChIInChI=1S/C20H30N2O5/c1-5-10-16(19(24)26-4)21-18(23)17(14(3)6-2)22-20(25)27-13-15-11-8-7-9-12-15/h7-9,11-12,14,16-17H,5-6,10,13H2,1-4H3,(H,21,23)(H,22,25)/t14-,16+,17-/m1/s1
InChIKeyRWJCTEYKWWBVCL-HYVNUMGLSA-N
MW378.47 g/mol
LogP2.79
Rot. Bonds10

About methyl (2S)-2-[[(2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate

methyl (2S)-2-[[(2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate (PubChem CID 92840647) has the molecular formula C20H30N2O5 and a molecular weight of 378.47 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
PubChem CID92840647
Molecular FormulaC20H30N2O5
Molecular Weight378.47 g/mol
Exact Mass378.22
IUPAC Namemethyl (2S)-2-[[(2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
SMILESCCC[C@H](NC(=O)[C@H](NC(=O)OCc1ccccc1)[C@H](C)CC)C(=O)OC
InChIInChI=1S/C20H30N2O5/c1-5-10-16(19(24)26-4)21-18(23)17(14(3)6-2)22-20(25)27-13-15-11-8-7-9-12-15/h7-9,11-12,14,16-17H,5-6,10,13H2,1-4H3,(H,21,23)(H,22,25)/t14-,16+,17-/m1/s1
InChIKeyRWJCTEYKWWBVCL-HYVNUMGLSA-N
XLogP2.79
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[[(2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate with MolForge

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Related Compounds

methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 44725016
methyl (2S)-3-(4-hydroxyphenyl)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 45049943
ethyl (2S)-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 15384115
benzyl N-[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 90900664
benzyl (2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 92643304
methyl (2S)-2-[[(2R)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoate
CID 91746288
methyl (2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate
CID 45049910
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
benzyl N-[(2S,3S)-1-[[(2S)-1-[[6-hydroxy-7-[[(2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]undecan-5-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 10795874
benzyl N-[3-methyl-1-[12-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]dodecylamino]-1-oxopentan-2-yl]carbamate;benzyl N-[3-methyl-1-[7-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]heptylamino]-1-oxopentan-2-yl]carbamate
CID 122444345
methyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylmethoxypropanoate
CID 131739575
methyl 4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 77177528

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate?
The IUPAC name of methyl (2S)-2-[[(2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate (CID 92840647) is methyl (2S)-2-[[(2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate?
The canonical SMILES for methyl (2S)-2-[[(2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate is CCC[C@H](NC(=O)[C@H](NC(=O)OCc1ccccc1)[C@H](C)CC)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate?
The InChIKey is RWJCTEYKWWBVCL-HYVNUMGLSA-N. The full InChI is InChI=1S/C20H30N2O5/c1-5-10-16(19(24)26-4)21-18(23)17(14(3)6-2)22-20(25)27-13-15-11-8-7-9-12-15/h7-9,11-12,14,16-17H,5-6,10,13H2,1-4H3,(H,21,23)(H,22,25)/t14-,16+,17-/m1/s1.
What are the key properties of methyl (2S)-2-[[(2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate?
methyl (2S)-2-[[(2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate has a molecular weight of 378.47 g/mol, XLogP of 2.79, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate is sourced from PubChem (CID 92840647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).