(2S)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid

C17H14BrN3O7 — CID 27543501

IUPAC(2S)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(Br)o1)C(=O)O
InChIInChI=1S/C17H14BrN3O7/c1-9(17(24)25)19-15(22)12(20-16(23)13-6-7-14(18)28-13)8-10-2-4-11(5-3-10)21(26)27/h2-9H,1H3,(H,19,22)(H,20,23)(H,24,25)/b12-8-/t9-/m0/s1
InChIKeyLLTZBKNMLNPHON-RILYUOAZSA-N
MW452.22 g/mol
LogP2.31
Rot. Bonds7

About (2S)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid

(2S)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid (PubChem CID 27543501) has the molecular formula C17H14BrN3O7 and a molecular weight of 452.22 g/mol. Its IUPAC name is (2S)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid
PubChem CID27543501
Molecular FormulaC17H14BrN3O7
Molecular Weight452.22 g/mol
Exact Mass451.00
IUPAC Name(2S)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(Br)o1)C(=O)O
InChIInChI=1S/C17H14BrN3O7/c1-9(17(24)25)19-15(22)12(20-16(23)13-6-7-14(18)28-13)8-10-2-4-11(5-3-10)21(26)27/h2-9H,1H3,(H,19,22)(H,20,23)(H,24,25)/b12-8-/t9-/m0/s1
InChIKeyLLTZBKNMLNPHON-RILYUOAZSA-N
XLogP2.31
TPSA151.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.22
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[(Z)-2-[(3-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 46498685
(2S)-2-[[(Z)-2-[(3-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 92848532
(2R)-2-[[(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-(4-bromophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 40879367
2-[[2-[(5-bromofuran-2-carbonyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 2932896
(2R)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]propanoic acid
CID 92848509
2-[[2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 2885080
2-[[2-[(2-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 2908310
2-[[(Z)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 21158706
(2S)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-phenylprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 2291926
methyl 2-[(5-bromofuran-2-carbonyl)amino]-3-(3-nitrophenyl)prop-2-enoate
CID 1312716
(2S)-2-[[(Z)-2-(furan-2-carbonylamino)-3-(4-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 2267738
(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-phenylprop-2-enoate
CID 7375615

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid (CID 27543501) is (2S)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid is C[C@H](NC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(Br)o1)C(=O)O.
What is the InChIKey of (2S)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid?
The InChIKey is LLTZBKNMLNPHON-RILYUOAZSA-N. The full InChI is InChI=1S/C17H14BrN3O7/c1-9(17(24)25)19-15(22)12(20-16(23)13-6-7-14(18)28-13)8-10-2-4-11(5-3-10)21(26)27/h2-9H,1H3,(H,19,22)(H,20,23)(H,24,25)/b12-8-/t9-/m0/s1.
What are the key properties of (2S)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid?
(2S)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid has a molecular weight of 452.22 g/mol, XLogP of 2.31, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 27543501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).