benzyl (2S)-2-[[2-acetyloxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]propanoate

C25H29N3O8 — CID 22826710

IUPACbenzyl (2S)-2-[[2-acetyloxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]propanoate
SMILESCC(=O)OC(NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1
InChIInChI=1S/C25H29N3O8/c1-16(27-25(33)35-15-20-12-8-5-9-13-20)21(30)28-23(36-18(3)29)22(31)26-17(2)24(32)34-14-19-10-6-4-7-11-19/h4-13,16-17,23H,14-15H2,1-3H3,(H,26,31)(H,27,33)(H,28,30)/t16-,17-,23?/m0/s1
InChIKeyOYPGDYHRLFOWJI-UYHNVOLQSA-N
MW499.52 g/mol
LogP1.55
Rot. Bonds11

About benzyl (2S)-2-[[2-acetyloxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]propanoate

benzyl (2S)-2-[[2-acetyloxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]propanoate (PubChem CID 22826710) has the molecular formula C25H29N3O8 and a molecular weight of 499.52 g/mol. Its IUPAC name is benzyl (2S)-2-[[2-acetyloxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[2-acetyloxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]propanoate
PubChem CID22826710
Molecular FormulaC25H29N3O8
Molecular Weight499.52 g/mol
Exact Mass499.20
IUPAC Namebenzyl (2S)-2-[[2-acetyloxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]propanoate
SMILESCC(=O)OC(NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1
InChIInChI=1S/C25H29N3O8/c1-16(27-25(33)35-15-20-12-8-5-9-13-20)21(30)28-23(36-18(3)29)22(31)26-17(2)24(32)34-14-19-10-6-4-7-11-19/h4-13,16-17,23H,14-15H2,1-3H3,(H,26,31)(H,27,33)(H,28,30)/t16-,17-,23?/m0/s1
InChIKeyOYPGDYHRLFOWJI-UYHNVOLQSA-N
XLogP1.55
TPSA149.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-acetyloxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
CID 14377778
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
benzyl (4S)-5-oxo-5-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propan-2-yl]amino]-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
CID 51056041
1,3-dichloropropan-2-one;(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 170987626
dibenzyl 2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanedioate
CID 4086871
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoate
CID 171782458
(2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanedioic acid
CID 131732930
benzyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 13369189
benzyl (2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate
CID 11827004
benzyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 15929373
benzyl N-[(2S)-1-(2-chloroethylamino)-1-oxopropan-2-yl]carbamate
CID 125470315
benzyl N-[(2R)-1-(2-chloroethylamino)-1-oxopropan-2-yl]carbamate
CID 125470316

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[2-acetyloxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]propanoate?
The IUPAC name of benzyl (2S)-2-[[2-acetyloxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]propanoate (CID 22826710) is benzyl (2S)-2-[[2-acetyloxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-2-[[2-acetyloxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]propanoate?
The canonical SMILES for benzyl (2S)-2-[[2-acetyloxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]propanoate is CC(=O)OC(NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[2-acetyloxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]propanoate?
The InChIKey is OYPGDYHRLFOWJI-UYHNVOLQSA-N. The full InChI is InChI=1S/C25H29N3O8/c1-16(27-25(33)35-15-20-12-8-5-9-13-20)21(30)28-23(36-18(3)29)22(31)26-17(2)24(32)34-14-19-10-6-4-7-11-19/h4-13,16-17,23H,14-15H2,1-3H3,(H,26,31)(H,27,33)(H,28,30)/t16-,17-,23?/m0/s1.
What are the key properties of benzyl (2S)-2-[[2-acetyloxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]propanoate?
benzyl (2S)-2-[[2-acetyloxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]propanoate has a molecular weight of 499.52 g/mol, XLogP of 1.55, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[2-acetyloxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 22826710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).