2-[[2-[[2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]acetyl]amino]acetic acid

C19H26Cl2N4O5 — CID 3102999

IUPAC2-[[2-[[2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]acetyl]amino]acetic acid
SMILESCC(=O)NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)NCC(=O)NCC(=O)O
InChIInChI=1S/C19H26Cl2N4O5/c1-13(26)24-16(19(30)23-11-17(27)22-12-18(28)29)10-14-2-4-15(5-3-14)25(8-6-20)9-7-21/h2-5,16H,6-12H2,1H3,(H,22,27)(H,23,30)(H,24,26)(H,28,29)
InChIKeyZYQHLHXZPIXHKS-UHFFFAOYSA-N
MW461.35 g/mol
LogP0.33
Rot. Bonds13

About 2-[[2-[[2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]acetyl]amino]acetic acid

2-[[2-[[2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]acetyl]amino]acetic acid (PubChem CID 3102999) has the molecular formula C19H26Cl2N4O5 and a molecular weight of 461.35 g/mol. Its IUPAC name is 2-[[2-[[2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]acetyl]amino]acetic acid
PubChem CID3102999
Molecular FormulaC19H26Cl2N4O5
Molecular Weight461.35 g/mol
Exact Mass460.13
IUPAC Name2-[[2-[[2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]acetyl]amino]acetic acid
SMILESCC(=O)NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)NCC(=O)NCC(=O)O
InChIInChI=1S/C19H26Cl2N4O5/c1-13(26)24-16(19(30)23-11-17(27)22-12-18(28)29)10-14-2-4-15(5-3-14)25(8-6-20)9-7-21/h2-5,16H,6-12H2,1H3,(H,22,27)(H,23,30)(H,24,26)(H,28,29)
InChIKeyZYQHLHXZPIXHKS-UHFFFAOYSA-N
XLogP0.33
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.35
LogP ≤ 50.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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CID 20189
Libenzapril
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Sarcolysin hydrochloride
CID 12312742
Melphalan Flufenamide Hydrochloride
CID 70675838
(R)-2-[(S)-1-((S)-4-Guanidino-1-phenylcarbamoyl-butylcarbamoyl)-3-phenyl-propylamino]-propionic acid
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3-[4-[4-[Bis(2-chloroethyl)amino]phenyl]butanoylamino]propyl-trimethylazanium iodide
CID 9828402
N-Acetyl-4-(bis(2-chloroethyl)amino)phenylalanine
CID 14399

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]acetyl]amino]acetic acid (CID 3102999) is 2-[[2-[[2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]acetyl]amino]acetic acid is CC(=O)NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)NCC(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[[2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]acetyl]amino]acetic acid?
The InChIKey is ZYQHLHXZPIXHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26Cl2N4O5/c1-13(26)24-16(19(30)23-11-17(27)22-12-18(28)29)10-14-2-4-15(5-3-14)25(8-6-20)9-7-21/h2-5,16H,6-12H2,1H3,(H,22,27)(H,23,30)(H,24,26)(H,28,29).
What are the key properties of 2-[[2-[[2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]acetyl]amino]acetic acid?
2-[[2-[[2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]acetyl]amino]acetic acid has a molecular weight of 461.35 g/mol, XLogP of 0.33, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 3102999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).