benzyl 2-[[(2S)-2-[[(2S)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]acetate

C24H30N4O6 — CID 175714509

IUPACbenzyl 2-[[(2S)-2-[[(2S)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]acetate
SMILESCC(C)(C)[C@H](NC(=O)[C@@H](N)Cc1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)OCc1ccccc1
InChIInChI=1S/C24H30N4O6/c1-24(2,3)21(23(31)26-14-20(29)34-15-17-7-5-4-6-8-17)27-22(30)19(25)13-16-9-11-18(12-10-16)28(32)33/h4-12,19,21H,13-15,25H2,1-3H3,(H,26,31)(H,27,30)/t19-,21+/m0/s1
InChIKeyJYXLSRGGEPHPKT-PZJWPPBQSA-N
MW470.53 g/mol
LogP1.86
Rot. Bonds10

About benzyl 2-[[(2S)-2-[[(2S)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]acetate

benzyl 2-[[(2S)-2-[[(2S)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]acetate (PubChem CID 175714509) has the molecular formula C24H30N4O6 and a molecular weight of 470.53 g/mol. Its IUPAC name is benzyl 2-[[(2S)-2-[[(2S)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[(2S)-2-[[(2S)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]acetate
PubChem CID175714509
Molecular FormulaC24H30N4O6
Molecular Weight470.53 g/mol
Exact Mass470.22
IUPAC Namebenzyl 2-[[(2S)-2-[[(2S)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]acetate
SMILESCC(C)(C)[C@H](NC(=O)[C@@H](N)Cc1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)OCc1ccccc1
InChIInChI=1S/C24H30N4O6/c1-24(2,3)21(23(31)26-14-20(29)34-15-17-7-5-4-6-8-17)27-22(30)19(25)13-16-9-11-18(12-10-16)28(32)33/h4-12,19,21H,13-15,25H2,1-3H3,(H,26,31)(H,27,30)/t19-,21+/m0/s1
InChIKeyJYXLSRGGEPHPKT-PZJWPPBQSA-N
XLogP1.86
TPSA153.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl 2-[[(2S)-2-[[(2S)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]acetate with MolForge

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Related Compounds

benzyl 2-[[(2S)-2-[[(2S)-2-amino-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]acetate
CID 175714590
2-[(2-amino-3-phenylpropanoyl)amino]-3,3-dimethylbutanoic acid
CID 61162163
benzyl 2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]-methylamino]acetate
CID 142058223
benzyl 3-amino-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate
CID 70143300
(2S)-2-amino-3-(4-nitrophenyl)propanoic acid;benzyl N-[(2R)-1-(4-aminophenyl)propan-2-yl]carbamate;benzyl N-[(2R)-1-(4-nitrophenyl)propan-2-yl]carbamate
CID 160907290
benzyl 2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]acetate
CID 54038783
methyl (2S)-2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 131733471
benzyl 2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetate
CID 175827352
(2R)-2-amino-N-(2-aminoethyl)-3-(4-nitrophenyl)propanamide
CID 129361681
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
methyl 2-[(2-amino-3-phenylpropanoyl)amino]acetate;hydrochloride
CID 70536433
methyl 2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetate;hydrochloride
CID 13131506

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(2S)-2-[[(2S)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]acetate?
The IUPAC name of benzyl 2-[[(2S)-2-[[(2S)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]acetate (CID 175714509) is benzyl 2-[[(2S)-2-[[(2S)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[(2S)-2-[[(2S)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]acetate?
The canonical SMILES for benzyl 2-[[(2S)-2-[[(2S)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]acetate is CC(C)(C)[C@H](NC(=O)[C@@H](N)Cc1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[(2S)-2-[[(2S)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]acetate?
The InChIKey is JYXLSRGGEPHPKT-PZJWPPBQSA-N. The full InChI is InChI=1S/C24H30N4O6/c1-24(2,3)21(23(31)26-14-20(29)34-15-17-7-5-4-6-8-17)27-22(30)19(25)13-16-9-11-18(12-10-16)28(32)33/h4-12,19,21H,13-15,25H2,1-3H3,(H,26,31)(H,27,30)/t19-,21+/m0/s1.
What are the key properties of benzyl 2-[[(2S)-2-[[(2S)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]acetate?
benzyl 2-[[(2S)-2-[[(2S)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]acetate has a molecular weight of 470.53 g/mol, XLogP of 1.86, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(2S)-2-[[(2S)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]acetate is sourced from PubChem (CID 175714509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).