benzyl (2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoate

C28H29N3O6 — CID 92526571

IUPACbenzyl (2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoate
SMILESO=C(CNC(=O)OCc1ccccc1)NCC(=O)N[C@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C28H29N3O6/c32-25(17-30-28(35)37-20-23-14-8-3-9-15-23)29-18-26(33)31-24(16-21-10-4-1-5-11-21)27(34)36-19-22-12-6-2-7-13-22/h1-15,24H,16-20H2,(H,29,32)(H,30,35)(H,31,33)/t24-/m1/s1
InChIKeyITJOKAUHSSEGAG-XMMPIXPASA-N
MW503.56 g/mol
LogP2.50
Rot. Bonds12

About benzyl (2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoate

benzyl (2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoate (PubChem CID 92526571) has the molecular formula C28H29N3O6 and a molecular weight of 503.56 g/mol. Its IUPAC name is benzyl (2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoate
PubChem CID92526571
Molecular FormulaC28H29N3O6
Molecular Weight503.56 g/mol
Exact Mass503.21
IUPAC Namebenzyl (2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoate
SMILESO=C(CNC(=O)OCc1ccccc1)NCC(=O)N[C@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C28H29N3O6/c32-25(17-30-28(35)37-20-23-14-8-3-9-15-23)29-18-26(33)31-24(16-21-10-4-1-5-11-21)27(34)36-19-22-12-6-2-7-13-22/h1-15,24H,16-20H2,(H,29,32)(H,30,35)(H,31,33)/t24-/m1/s1
InChIKeyITJOKAUHSSEGAG-XMMPIXPASA-N
XLogP2.50
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoic acid
CID 54179329
(2R)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 6992405
benzyl (2S)-2-[[2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]ethyl]carbamoylamino]acetyl]amino]-3-phenylpropanoate
CID 11104238
(2S)-3-phenyl-2-[[2-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]acetyl]amino]propanoic acid
CID 14694143
3-(4-hydroxyphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 3794429
benzyl (2S)-2-[[2-[[3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropanoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 101232758
benzyl N-[2-[[(2S)-4-methyl-3-oxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]carbamate
CID 167053629
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
(2,3,4,5,6-pentachlorophenyl) (2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate
CID 98513238
benzyl N-[2-[[(2S)-1-(2-acetylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate
CID 12919697
dibenzyl 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanedioate
CID 3104557
2-[[[2-[[3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]methoxy]acetic acid
CID 170314630

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoate?
The IUPAC name of benzyl (2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoate (CID 92526571) is benzyl (2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoate.
What is the SMILES notation for benzyl (2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoate?
The canonical SMILES for benzyl (2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoate is O=C(CNC(=O)OCc1ccccc1)NCC(=O)N[C@H](Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoate?
The InChIKey is ITJOKAUHSSEGAG-XMMPIXPASA-N. The full InChI is InChI=1S/C28H29N3O6/c32-25(17-30-28(35)37-20-23-14-8-3-9-15-23)29-18-26(33)31-24(16-21-10-4-1-5-11-21)27(34)36-19-22-12-6-2-7-13-22/h1-15,24H,16-20H2,(H,29,32)(H,30,35)(H,31,33)/t24-/m1/s1.
What are the key properties of benzyl (2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoate?
benzyl (2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoate has a molecular weight of 503.56 g/mol, XLogP of 2.50, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 92526571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).