(2S)-2-[[(2S)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid

C21H23ClN4O5 — CID 88685089

IUPAC(2S)-2-[[(2S)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
SMILESO=NN(CCCl)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H23ClN4O5/c22-11-12-26(25-31)21(30)24-17(13-15-7-3-1-4-8-15)19(27)23-18(20(28)29)14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H,23,27)(H,24,30)(H,28,29)/t17-,18-/m0/s1
InChIKeyXIBIFDXYQMZQGX-ROUUACIJSA-N
MW446.89 g/mol
LogP2.34
Rot. Bonds11

About (2S)-2-[[(2S)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 88685089) has the molecular formula C21H23ClN4O5 and a molecular weight of 446.89 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
PubChem CID88685089
Molecular FormulaC21H23ClN4O5
Molecular Weight446.89 g/mol
Exact Mass446.14
IUPAC Name(2S)-2-[[(2S)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
SMILESO=NN(CCCl)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H23ClN4O5/c22-11-12-26(25-31)21(30)24-17(13-15-7-3-1-4-8-15)19(27)23-18(20(28)29)14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H,23,27)(H,24,30)(H,28,29)/t17-,18-/m0/s1
InChIKeyXIBIFDXYQMZQGX-ROUUACIJSA-N
XLogP2.34
TPSA128.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.89
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012
(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]propanoic acid
CID 11451475
(2R)-2-[[methyl(propyl)carbamoyl]amino]-3-phenylpropanoic acid
CID 104902324
2-(dipropylcarbamoylamino)-3-phenylpropanoic acid
CID 3396310
(2S)-2-(2-chloroiminopropanoylamino)-3-phenylpropanoic acid
CID 71348421
3-[[(1R)-1-carboxy-2-phenylethyl]amino]-2-methyl-3-oxopropanoic acid
CID 122065103
(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 6426953
(2S)-2-[[(2S)-2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 175824879
(2R)-2-[(3-amino-2-methylbutanoyl)amino]-3-phenylpropanoic acid
CID 104902011
(2R)-2-[[(2R)-2-[(2-cyanoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 129361394
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 18256354

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid (CID 88685089) is (2S)-2-[[(2S)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid is O=NN(CCCl)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is XIBIFDXYQMZQGX-ROUUACIJSA-N. The full InChI is InChI=1S/C21H23ClN4O5/c22-11-12-26(25-31)21(30)24-17(13-15-7-3-1-4-8-15)19(27)23-18(20(28)29)14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H,23,27)(H,24,30)(H,28,29)/t17-,18-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 446.89 g/mol, XLogP of 2.34, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 88685089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).