5-amino-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropanoyl]amino]pentanoic acid

C25H39N3O7 — CID 134213511

IUPAC5-amino-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropanoyl]amino]pentanoic acid
SMILESCC(C)(C)OC(=O)CN(C(=O)OC(C)(C)C)C(Cc1ccccc1)C(=O)NC(CCCN)C(=O)O
InChIInChI=1S/C25H39N3O7/c1-24(2,3)34-20(29)16-28(23(33)35-25(4,5)6)19(15-17-11-8-7-9-12-17)21(30)27-18(22(31)32)13-10-14-26/h7-9,11-12,18-19H,10,13-16,26H2,1-6H3,(H,27,30)(H,31,32)
InChIKeyBUKLENPKEWIAKF-UHFFFAOYSA-N
MW493.60 g/mol
LogP2.48
Rot. Bonds11

About 5-amino-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropanoyl]amino]pentanoic acid

5-amino-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropanoyl]amino]pentanoic acid (PubChem CID 134213511) has the molecular formula C25H39N3O7 and a molecular weight of 493.60 g/mol. Its IUPAC name is 5-amino-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-amino-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropanoyl]amino]pentanoic acid
PubChem CID134213511
Molecular FormulaC25H39N3O7
Molecular Weight493.60 g/mol
Exact Mass493.28
IUPAC Name5-amino-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropanoyl]amino]pentanoic acid
SMILESCC(C)(C)OC(=O)CN(C(=O)OC(C)(C)C)C(Cc1ccccc1)C(=O)NC(CCCN)C(=O)O
InChIInChI=1S/C25H39N3O7/c1-24(2,3)34-20(29)16-28(23(33)35-25(4,5)6)19(15-17-11-8-7-9-12-17)21(30)27-18(22(31)32)13-10-14-26/h7-9,11-12,18-19H,10,13-16,26H2,1-6H3,(H,27,30)(H,31,32)
InChIKeyBUKLENPKEWIAKF-UHFFFAOYSA-N
XLogP2.48
TPSA148.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-amino-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropanoyl]amino]pentanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropanoyl]amino]-5-(prop-2-enoxycarbonylamino)pentanoic acid
CID 145450687
(2S)-2-[1,4-diaminobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid
CID 175077000
2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoic acid
CID 70500818
trifluoro-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide
CID 154709711
tert-butyl N-[1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 10598474
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 3036472
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 118707030
(2R)-2-[[(2S)-5-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-(3,4,5-trifluorophenyl)propanoic acid
CID 86602425
tert-butyl (2S)-6-amino-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]hexanoate
CID 138375877
6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 15567309
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[1-(phenylmethoxycarbonylamino)propyl]amino]acetate
CID 67664048
2-[[2-(diacetylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 70564251

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropanoyl]amino]pentanoic acid?
The IUPAC name of 5-amino-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropanoyl]amino]pentanoic acid (CID 134213511) is 5-amino-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropanoyl]amino]pentanoic acid.
What is the SMILES notation for 5-amino-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropanoyl]amino]pentanoic acid?
The canonical SMILES for 5-amino-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropanoyl]amino]pentanoic acid is CC(C)(C)OC(=O)CN(C(=O)OC(C)(C)C)C(Cc1ccccc1)C(=O)NC(CCCN)C(=O)O.
What is the InChIKey of 5-amino-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropanoyl]amino]pentanoic acid?
The InChIKey is BUKLENPKEWIAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O7/c1-24(2,3)34-20(29)16-28(23(33)35-25(4,5)6)19(15-17-11-8-7-9-12-17)21(30)27-18(22(31)32)13-10-14-26/h7-9,11-12,18-19H,10,13-16,26H2,1-6H3,(H,27,30)(H,31,32).
What are the key properties of 5-amino-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropanoyl]amino]pentanoic acid?
5-amino-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropanoyl]amino]pentanoic acid has a molecular weight of 493.60 g/mol, XLogP of 2.48, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropanoyl]amino]pentanoic acid is sourced from PubChem (CID 134213511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).