ethyl (2S)-3-methyl-2-[[(2S)-2-[[2-(3-nitrophenyl)acetyl]amino]propanoyl]amino]butanoate

C18H25N3O6 — CID 22895023

IUPACethyl (2S)-3-methyl-2-[[(2S)-2-[[2-(3-nitrophenyl)acetyl]amino]propanoyl]amino]butanoate
SMILESCCOC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)Cc1cccc([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C18H25N3O6/c1-5-27-18(24)16(11(2)3)20-17(23)12(4)19-15(22)10-13-7-6-8-14(9-13)21(25)26/h6-9,11-12,16H,5,10H2,1-4H3,(H,19,22)(H,20,23)/t12-,16-/m0/s1
InChIKeyIBJBYFNGLRLLPO-LRDDRELGSA-N
MW379.41 g/mol
LogP1.35
Rot. Bonds9

About ethyl (2S)-3-methyl-2-[[(2S)-2-[[2-(3-nitrophenyl)acetyl]amino]propanoyl]amino]butanoate

ethyl (2S)-3-methyl-2-[[(2S)-2-[[2-(3-nitrophenyl)acetyl]amino]propanoyl]amino]butanoate (PubChem CID 22895023) has the molecular formula C18H25N3O6 and a molecular weight of 379.41 g/mol. Its IUPAC name is ethyl (2S)-3-methyl-2-[[(2S)-2-[[2-(3-nitrophenyl)acetyl]amino]propanoyl]amino]butanoate.

Molecular Properties

Compound Nameethyl (2S)-3-methyl-2-[[(2S)-2-[[2-(3-nitrophenyl)acetyl]amino]propanoyl]amino]butanoate
PubChem CID22895023
Molecular FormulaC18H25N3O6
Molecular Weight379.41 g/mol
Exact Mass379.17
IUPAC Nameethyl (2S)-3-methyl-2-[[(2S)-2-[[2-(3-nitrophenyl)acetyl]amino]propanoyl]amino]butanoate
SMILESCCOC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)Cc1cccc([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C18H25N3O6/c1-5-27-18(24)16(11(2)3)20-17(23)12(4)19-15(22)10-13-7-6-8-14(9-13)21(25)26/h6-9,11-12,16H,5,10H2,1-4H3,(H,19,22)(H,20,23)/t12-,16-/m0/s1
InChIKeyIBJBYFNGLRLLPO-LRDDRELGSA-N
XLogP1.35
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[(2S)-1-hydroxypropan-2-yl]-2-(3-nitrophenyl)acetamide
CID 103820765
2-[[2-(3-nitrophenyl)acetyl]amino]pentanoic acid
CID 115923925
ethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 15061670
(4-nitrophenyl)methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 78765354
ethyl 2-chloro-3-(3-nitrophenyl)propanoate
CID 4162177
(3-nitrophenyl)methyl 2-[(4-chlorobenzoyl)amino]-3-methylbutanoate
CID 55308647
3-methyl-2-[[[2-(3-nitrophenyl)acetyl]amino]methyl]butanoic acid
CID 104540991
ethyl 3-(3-nitrophenyl)-2-(3-phenylpropanoylamino)propanoate
CID 70017496
(2R)-3-methyl-2-[3-(3-nitrophenyl)propanoylamino]butanoic acid
CID 119369089
N-[(2-methylpropan-2-yl)oxy]-2-(3-nitrophenyl)acetamide
CID 90891975
2-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 47450411
ethyl 2-[2-(ethoxycarbonylamino)propanoylamino]-3-methylbutanoate
CID 91709592

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-methyl-2-[[(2S)-2-[[2-(3-nitrophenyl)acetyl]amino]propanoyl]amino]butanoate?
The IUPAC name of ethyl (2S)-3-methyl-2-[[(2S)-2-[[2-(3-nitrophenyl)acetyl]amino]propanoyl]amino]butanoate (CID 22895023) is ethyl (2S)-3-methyl-2-[[(2S)-2-[[2-(3-nitrophenyl)acetyl]amino]propanoyl]amino]butanoate.
What is the SMILES notation for ethyl (2S)-3-methyl-2-[[(2S)-2-[[2-(3-nitrophenyl)acetyl]amino]propanoyl]amino]butanoate?
The canonical SMILES for ethyl (2S)-3-methyl-2-[[(2S)-2-[[2-(3-nitrophenyl)acetyl]amino]propanoyl]amino]butanoate is CCOC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)Cc1cccc([N+](=O)[O-])c1)C(C)C.
What is the InChIKey of ethyl (2S)-3-methyl-2-[[(2S)-2-[[2-(3-nitrophenyl)acetyl]amino]propanoyl]amino]butanoate?
The InChIKey is IBJBYFNGLRLLPO-LRDDRELGSA-N. The full InChI is InChI=1S/C18H25N3O6/c1-5-27-18(24)16(11(2)3)20-17(23)12(4)19-15(22)10-13-7-6-8-14(9-13)21(25)26/h6-9,11-12,16H,5,10H2,1-4H3,(H,19,22)(H,20,23)/t12-,16-/m0/s1.
What are the key properties of ethyl (2S)-3-methyl-2-[[(2S)-2-[[2-(3-nitrophenyl)acetyl]amino]propanoyl]amino]butanoate?
ethyl (2S)-3-methyl-2-[[(2S)-2-[[2-(3-nitrophenyl)acetyl]amino]propanoyl]amino]butanoate has a molecular weight of 379.41 g/mol, XLogP of 1.35, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-methyl-2-[[(2S)-2-[[2-(3-nitrophenyl)acetyl]amino]propanoyl]amino]butanoate is sourced from PubChem (CID 22895023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).