(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;tris(aziridin-1-yl)-sulfanylidene-λ5-phosphane

C19H30Cl2N5O2PS — CID 87120049

IUPAC(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;tris(aziridin-1-yl)-sulfanylidene-λ5-phosphane
SMILESN[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O.S=P(N1CC1)(N1CC1)N1CC1
InChIInChI=1S/C13H18Cl2N2O2.C6H12N3PS/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19;11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-4,12H,5-9,16H2,(H,18,19);1-6H2/t12-;/m0./s1
InChIKeyNKZPTVDSEQIOJL-YDALLXLXSA-N
MW494.43 g/mol
LogP2.08
Rot. Bonds11

About (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;tris(aziridin-1-yl)-sulfanylidene-λ5-phosphane

(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;tris(aziridin-1-yl)-sulfanylidene-λ5-phosphane (PubChem CID 87120049) has the molecular formula C19H30Cl2N5O2PS and a molecular weight of 494.43 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;tris(aziridin-1-yl)-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;tris(aziridin-1-yl)-sulfanylidene-λ5-phosphane
PubChem CID87120049
Molecular FormulaC19H30Cl2N5O2PS
Molecular Weight494.43 g/mol
Exact Mass493.12
IUPAC Name(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;tris(aziridin-1-yl)-sulfanylidene-λ5-phosphane
SMILESN[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O.S=P(N1CC1)(N1CC1)N1CC1
InChIInChI=1S/C13H18Cl2N2O2.C6H12N3PS/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19;11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-4,12H,5-9,16H2,(H,18,19);1-6H2/t12-;/m0./s1
InChIKeyNKZPTVDSEQIOJL-YDALLXLXSA-N
XLogP2.08
TPSA75.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.43
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
CID 4053
(2S)-2-amino-3-[4-[2-(2-chloroethoxy)ethyl-(2-chloroethyl)amino]phenyl]propanoic acid
CID 100964442
(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid
CID 66967878
(2R)-2-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]propanoic acid
CID 54430735
1-[2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 11384082
(2R)-2-amino-3-[[4-[bis(2-chloroethyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 21139732
2-amino-3-[4-(dibutylamino)phenyl]propanoic acid
CID 170879560
(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine
CID 66698310
propan-2-yl (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride
CID 21120343
[(1S)-2-[4-[bis(2-chloroethyl)amino]phenyl]-1-carboxyethyl]azanium chloride
CID 24832839
2-amino-3-[4-(diethylamino)phenyl]propanoic acid;dihydrochloride
CID 18314886
[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate;(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
CID 67779379

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;tris(aziridin-1-yl)-sulfanylidene-λ5-phosphane?
The IUPAC name of (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;tris(aziridin-1-yl)-sulfanylidene-λ5-phosphane (CID 87120049) is (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;tris(aziridin-1-yl)-sulfanylidene-λ5-phosphane.
What is the SMILES notation for (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;tris(aziridin-1-yl)-sulfanylidene-λ5-phosphane?
The canonical SMILES for (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;tris(aziridin-1-yl)-sulfanylidene-λ5-phosphane is N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O.S=P(N1CC1)(N1CC1)N1CC1.
What is the InChIKey of (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;tris(aziridin-1-yl)-sulfanylidene-λ5-phosphane?
The InChIKey is NKZPTVDSEQIOJL-YDALLXLXSA-N. The full InChI is InChI=1S/C13H18Cl2N2O2.C6H12N3PS/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19;11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-4,12H,5-9,16H2,(H,18,19);1-6H2/t12-;/m0./s1.
What are the key properties of (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;tris(aziridin-1-yl)-sulfanylidene-λ5-phosphane?
(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;tris(aziridin-1-yl)-sulfanylidene-λ5-phosphane has a molecular weight of 494.43 g/mol, XLogP of 2.08, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;tris(aziridin-1-yl)-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 87120049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).