methyl (3S)-3-[(2-aminoacetyl)amino]-4-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]-4-oxobutanoate;hydrobromide

C15H19BrN4O8 — CID 131872761

IUPACmethyl (3S)-3-[(2-aminoacetyl)amino]-4-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]-4-oxobutanoate;hydrobromide
SMILESBr.COC(=O)C[C@H](NC(=O)CN)C(=O)NCC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H18N4O8.BrH/c1-26-13(21)6-11(18-12(20)7-16)15(23)17-8-14(22)27-10-4-2-9(3-5-10)19(24)25;/h2-5,11H,6-8,16H2,1H3,(H,17,23)(H,18,20);1H/t11-;/m0./s1
InChIKeyHRPJRMAFASPIBJ-MERQFXBCSA-N
MW463.24 g/mol
LogP-0.80
Rot. Bonds9

About methyl (3S)-3-[(2-aminoacetyl)amino]-4-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]-4-oxobutanoate;hydrobromide

methyl (3S)-3-[(2-aminoacetyl)amino]-4-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]-4-oxobutanoate;hydrobromide (PubChem CID 131872761) has the molecular formula C15H19BrN4O8 and a molecular weight of 463.24 g/mol. Its IUPAC name is methyl (3S)-3-[(2-aminoacetyl)amino]-4-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]-4-oxobutanoate;hydrobromide.

Molecular Properties

Compound Namemethyl (3S)-3-[(2-aminoacetyl)amino]-4-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]-4-oxobutanoate;hydrobromide
PubChem CID131872761
Molecular FormulaC15H19BrN4O8
Molecular Weight463.24 g/mol
Exact Mass462.04
IUPAC Namemethyl (3S)-3-[(2-aminoacetyl)amino]-4-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]-4-oxobutanoate;hydrobromide
SMILESBr.COC(=O)C[C@H](NC(=O)CN)C(=O)NCC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H18N4O8.BrH/c1-26-13(21)6-11(18-12(20)7-16)15(23)17-8-14(22)27-10-4-2-9(3-5-10)19(24)25;/h2-5,11H,6-8,16H2,1H3,(H,17,23)(H,18,20);1H/t11-;/m0./s1
InChIKeyHRPJRMAFASPIBJ-MERQFXBCSA-N
XLogP-0.80
TPSA179.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.24
LogP ≤ 5-0.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]-2-oxoacetyl]amino]acetic acid
CID 141232327
benzyl (4S)-5-[[2-[[2-[[(2R)-3-hydroxy-1-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 99653640
CID 174317395
CID 174317395
(4-nitrophenyl) (2S)-4-methylsulfanyl-2-[[3-[[(2S)-4-methylsulfanyl-1-(4-nitrophenoxy)-1-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]butanoate
CID 21122114
dimethyl (2S)-2-[(2-aminoacetyl)amino]butanedioate
CID 54389865
(4-nitrophenyl) 2-[[2-[methyl(prop-2-enoyl)amino]acetyl]amino]acetate
CID 66628889
methyl 2-[[(2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]propanoyl]amino]acetate;dihydrochloride
CID 56602106
methyl (3S)-3-amino-3-(4-nitrophenyl)propanoate;hydrochloride
CID 170900233
bis(4-nitrophenyl) hexanedioate;ethanamine;ethane
CID 145050607
3-(4-nitrophenoxy)-3-oxopropanoic acid
CID 14314981
methyl 2-acetamido-3-(4-nitrophenoxy)propanoate
CID 65441583
ditert-butyl 2-[[2-[[2-[(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]butanedioate
CID 6736185

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2-aminoacetyl)amino]-4-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]-4-oxobutanoate;hydrobromide?
The IUPAC name of methyl (3S)-3-[(2-aminoacetyl)amino]-4-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]-4-oxobutanoate;hydrobromide (CID 131872761) is methyl (3S)-3-[(2-aminoacetyl)amino]-4-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]-4-oxobutanoate;hydrobromide.
What is the SMILES notation for methyl (3S)-3-[(2-aminoacetyl)amino]-4-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]-4-oxobutanoate;hydrobromide?
The canonical SMILES for methyl (3S)-3-[(2-aminoacetyl)amino]-4-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]-4-oxobutanoate;hydrobromide is Br.COC(=O)C[C@H](NC(=O)CN)C(=O)NCC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl (3S)-3-[(2-aminoacetyl)amino]-4-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]-4-oxobutanoate;hydrobromide?
The InChIKey is HRPJRMAFASPIBJ-MERQFXBCSA-N. The full InChI is InChI=1S/C15H18N4O8.BrH/c1-26-13(21)6-11(18-12(20)7-16)15(23)17-8-14(22)27-10-4-2-9(3-5-10)19(24)25;/h2-5,11H,6-8,16H2,1H3,(H,17,23)(H,18,20);1H/t11-;/m0./s1.
What are the key properties of methyl (3S)-3-[(2-aminoacetyl)amino]-4-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]-4-oxobutanoate;hydrobromide?
methyl (3S)-3-[(2-aminoacetyl)amino]-4-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]-4-oxobutanoate;hydrobromide has a molecular weight of 463.24 g/mol, XLogP of -0.80, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(2-aminoacetyl)amino]-4-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]-4-oxobutanoate;hydrobromide is sourced from PubChem (CID 131872761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).