tert-butyl 2-[[(3S,4S)-4-amino-3-hydroxy-5-(4-nitrophenyl)pentanoyl]amino]-4-methylpentanoate

C21H33N3O6 — CID 56633865

IUPACtert-butyl 2-[[(3S,4S)-4-amino-3-hydroxy-5-(4-nitrophenyl)pentanoyl]amino]-4-methylpentanoate
SMILESCC(C)CC(NC(=O)C[C@H](O)[C@@H](N)Cc1ccc([N+](=O)[O-])cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H33N3O6/c1-13(2)10-17(20(27)30-21(3,4)5)23-19(26)12-18(25)16(22)11-14-6-8-15(9-7-14)24(28)29/h6-9,13,16-18,25H,10-12,22H2,1-5H3,(H,23,26)/t16-,17?,18-/m0/s1
InChIKeyZOOVNLWEQNLELK-RGBJRUIASA-N
MW423.51 g/mol
LogP2.09
Rot. Bonds10

About tert-butyl 2-[[(3S,4S)-4-amino-3-hydroxy-5-(4-nitrophenyl)pentanoyl]amino]-4-methylpentanoate

tert-butyl 2-[[(3S,4S)-4-amino-3-hydroxy-5-(4-nitrophenyl)pentanoyl]amino]-4-methylpentanoate (PubChem CID 56633865) has the molecular formula C21H33N3O6 and a molecular weight of 423.51 g/mol. Its IUPAC name is tert-butyl 2-[[(3S,4S)-4-amino-3-hydroxy-5-(4-nitrophenyl)pentanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl 2-[[(3S,4S)-4-amino-3-hydroxy-5-(4-nitrophenyl)pentanoyl]amino]-4-methylpentanoate
PubChem CID56633865
Molecular FormulaC21H33N3O6
Molecular Weight423.51 g/mol
Exact Mass423.24
IUPAC Nametert-butyl 2-[[(3S,4S)-4-amino-3-hydroxy-5-(4-nitrophenyl)pentanoyl]amino]-4-methylpentanoate
SMILESCC(C)CC(NC(=O)C[C@H](O)[C@@H](N)Cc1ccc([N+](=O)[O-])cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H33N3O6/c1-13(2)10-17(20(27)30-21(3,4)5)23-19(26)12-18(25)16(22)11-14-6-8-15(9-7-14)24(28)29/h6-9,13,16-18,25H,10-12,22H2,1-5H3,(H,23,26)/t16-,17?,18-/m0/s1
InChIKeyZOOVNLWEQNLELK-RGBJRUIASA-N
XLogP2.09
TPSA144.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 52.09
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'}

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Related Compounds

(2S,3S)-2-[[(4S)-4-amino-3-hydroxy-5-(4-nitrophenyl)pentanoyl]amino]-3-methylpentanoic acid
CID 67912165
2-[[3-amino-2-hydroxy-4-(4-nitrophenyl)butanoyl]amino]-4-methylpentanoic acid
CID 1270
(2S)-2-[[3-amino-2-hydroxy-4-(4-nitrophenyl)butanoyl]amino]-4-methylpentanoic acid;hydrochloride
CID 67929377
tert-butyl (2S)-4-methyl-2-[(4-nitrophenyl)sulfonylamino]pentanoate
CID 10970738
tert-butyl (2S)-3-methyl-2-[(4-nitrophenyl)methyl]butanoate
CID 153054448
tert-butyl N-[(2S)-1-[[(2S)-1-(tert-butylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
CID 70298868
1-O,1-O-ditert-butyl 2-O-[(4-nitrophenyl)methyl] (2R)-4-methylpentane-1,1,2-tricarboxylate
CID 70069192
ditert-butyl 2-[[(2S)-1-methoxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]propanedioate
CID 91011363
methyl (2S,4R)-4-amino-2-methyl-5-(4-nitrophenyl)pentanoate
CID 118442920
[2,3-dimethyl-4-(4-nitrophenyl)butan-2-yl] carbamate
CID 150316550
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)(113C)propanoic acid
CID 165413550
tert-butyl (2S)-2-[[(2S)-4-methyl-2-[(4-nitrophenyl)carbamoylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 10304245

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(3S,4S)-4-amino-3-hydroxy-5-(4-nitrophenyl)pentanoyl]amino]-4-methylpentanoate?
The IUPAC name of tert-butyl 2-[[(3S,4S)-4-amino-3-hydroxy-5-(4-nitrophenyl)pentanoyl]amino]-4-methylpentanoate (CID 56633865) is tert-butyl 2-[[(3S,4S)-4-amino-3-hydroxy-5-(4-nitrophenyl)pentanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for tert-butyl 2-[[(3S,4S)-4-amino-3-hydroxy-5-(4-nitrophenyl)pentanoyl]amino]-4-methylpentanoate?
The canonical SMILES for tert-butyl 2-[[(3S,4S)-4-amino-3-hydroxy-5-(4-nitrophenyl)pentanoyl]amino]-4-methylpentanoate is CC(C)CC(NC(=O)C[C@H](O)[C@@H](N)Cc1ccc([N+](=O)[O-])cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[(3S,4S)-4-amino-3-hydroxy-5-(4-nitrophenyl)pentanoyl]amino]-4-methylpentanoate?
The InChIKey is ZOOVNLWEQNLELK-RGBJRUIASA-N. The full InChI is InChI=1S/C21H33N3O6/c1-13(2)10-17(20(27)30-21(3,4)5)23-19(26)12-18(25)16(22)11-14-6-8-15(9-7-14)24(28)29/h6-9,13,16-18,25H,10-12,22H2,1-5H3,(H,23,26)/t16-,17?,18-/m0/s1.
What are the key properties of tert-butyl 2-[[(3S,4S)-4-amino-3-hydroxy-5-(4-nitrophenyl)pentanoyl]amino]-4-methylpentanoate?
tert-butyl 2-[[(3S,4S)-4-amino-3-hydroxy-5-(4-nitrophenyl)pentanoyl]amino]-4-methylpentanoate has a molecular weight of 423.51 g/mol, XLogP of 2.09, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(3S,4S)-4-amino-3-hydroxy-5-(4-nitrophenyl)pentanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 56633865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).