(2S)-2-amino-6-[[bis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]amino]hexanoic acid

C15H25Cl2N4O7P — CID 10576515

IUPAC(2S)-2-amino-6-[[bis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]amino]hexanoic acid
SMILESN[C@@H](CCCCNP(=O)(OCc1ccc([N+](=O)[O-])o1)N(CCCl)CCCl)C(=O)O
InChIInChI=1S/C15H25Cl2N4O7P/c16-6-9-20(10-7-17)29(26,19-8-2-1-3-13(18)15(22)23)27-11-12-4-5-14(28-12)21(24)25/h4-5,13H,1-3,6-11,18H2,(H,19,26)(H,22,23)/t13-,29?/m0/s1
InChIKeyKIWHVNIJSWCIGA-OOBPLEAZSA-N
MW475.27 g/mol
LogP2.76
Rot. Bonds16

About (2S)-2-amino-6-[[bis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]amino]hexanoic acid

(2S)-2-amino-6-[[bis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]amino]hexanoic acid (PubChem CID 10576515) has the molecular formula C15H25Cl2N4O7P and a molecular weight of 475.27 g/mol. Its IUPAC name is (2S)-2-amino-6-[[bis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[[bis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]amino]hexanoic acid
PubChem CID10576515
Molecular FormulaC15H25Cl2N4O7P
Molecular Weight475.27 g/mol
Exact Mass474.08
IUPAC Name(2S)-2-amino-6-[[bis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]amino]hexanoic acid
SMILESN[C@@H](CCCCNP(=O)(OCc1ccc([N+](=O)[O-])o1)N(CCCl)CCCl)C(=O)O
InChIInChI=1S/C15H25Cl2N4O7P/c16-6-9-20(10-7-17)29(26,19-8-2-1-3-13(18)15(22)23)27-11-12-4-5-14(28-12)21(24)25/h4-5,13H,1-3,6-11,18H2,(H,19,26)(H,22,23)/t13-,29?/m0/s1
InChIKeyKIWHVNIJSWCIGA-OOBPLEAZSA-N
XLogP2.76
TPSA161.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.27
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-6-[[bis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]amino]hexanoic acid with MolForge

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Related Compounds

2-[2-hydroxyethyl-[(2-morpholin-4-ylethylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]amino]ethanol
CID 90222664
1-[amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine
CID 58463604
(2S)-2-acetamido-3-[4-[[[4-chlorobutyl(methyl)amino]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]amino]phenyl]propanoic acid
CID 11692262
2-nitro-5-[[(5-nitrofuran-2-yl)methoxy-propan-2-ylphosphoryl]oxymethyl]furan
CID 129013384
N,N-bis(2-bromoethyl)-[(5-nitrofuran-2-yl)methoxy]phosphonamidic acid
CID 54309944
bis[(5-nitrofuran-2-yl)methyl] carbonate
CID 175203098
bis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]-oxophosphanium
CID 89385661
3-[4-chlorobutyl-[(5-nitrofuran-2-yl)methoxy-(propoxymethyl)phosphoryl]amino]propan-1-ol
CID 157432654
2-amino-6-(2-nitroanilino)hexanoic acid
CID 67821509
O-[(5-nitrofuran-2-yl)methyl]hydroxylamine
CID 79427799
5-[4-chlorobutyl-[(5-nitrofuran-2-yl)methoxy-[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]amino]pentanoic acid
CID 59504257
2-amino-6-[[2-(furan-2-yl)acetyl]amino]hexanoic acid
CID 21189455

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[[bis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]amino]hexanoic acid?
The IUPAC name of (2S)-2-amino-6-[[bis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]amino]hexanoic acid (CID 10576515) is (2S)-2-amino-6-[[bis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[[bis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[[bis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]amino]hexanoic acid is N[C@@H](CCCCNP(=O)(OCc1ccc([N+](=O)[O-])o1)N(CCCl)CCCl)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-[[bis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]amino]hexanoic acid?
The InChIKey is KIWHVNIJSWCIGA-OOBPLEAZSA-N. The full InChI is InChI=1S/C15H25Cl2N4O7P/c16-6-9-20(10-7-17)29(26,19-8-2-1-3-13(18)15(22)23)27-11-12-4-5-14(28-12)21(24)25/h4-5,13H,1-3,6-11,18H2,(H,19,26)(H,22,23)/t13-,29?/m0/s1.
What are the key properties of (2S)-2-amino-6-[[bis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]amino]hexanoic acid?
(2S)-2-amino-6-[[bis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]amino]hexanoic acid has a molecular weight of 475.27 g/mol, XLogP of 2.76, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[[bis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]amino]hexanoic acid is sourced from PubChem (CID 10576515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).