(2S)-2-[bis[(4-nitrophenyl)methyl]amino]butanedioic acid

C18H17N3O8 — CID 22898494

IUPAC(2S)-2-[bis[(4-nitrophenyl)methyl]amino]butanedioic acid
SMILESO=C(O)C[C@@H](C(=O)O)N(Cc1ccc([N+](=O)[O-])cc1)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17N3O8/c22-17(23)9-16(18(24)25)19(10-12-1-5-14(6-2-12)20(26)27)11-13-3-7-15(8-4-13)21(28)29/h1-8,16H,9-11H2,(H,22,23)(H,24,25)/t16-/m0/s1
InChIKeyAOOUDFCODVXDIV-INIZCTEOSA-N
MW403.35 g/mol
LogP2.43
Rot. Bonds10

About (2S)-2-[bis[(4-nitrophenyl)methyl]amino]butanedioic acid

(2S)-2-[bis[(4-nitrophenyl)methyl]amino]butanedioic acid (PubChem CID 22898494) has the molecular formula C18H17N3O8 and a molecular weight of 403.35 g/mol. Its IUPAC name is (2S)-2-[bis[(4-nitrophenyl)methyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[bis[(4-nitrophenyl)methyl]amino]butanedioic acid
PubChem CID22898494
Molecular FormulaC18H17N3O8
Molecular Weight403.35 g/mol
Exact Mass403.10
IUPAC Name(2S)-2-[bis[(4-nitrophenyl)methyl]amino]butanedioic acid
SMILESO=C(O)C[C@@H](C(=O)O)N(Cc1ccc([N+](=O)[O-])cc1)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17N3O8/c22-17(23)9-16(18(24)25)19(10-12-1-5-14(6-2-12)20(26)27)11-13-3-7-15(8-4-13)21(28)29/h1-8,16H,9-11H2,(H,22,23)(H,24,25)/t16-/m0/s1
InChIKeyAOOUDFCODVXDIV-INIZCTEOSA-N
XLogP2.43
TPSA164.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.35
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-methyl-4-(4-nitrophenyl)butanoic acid
CID 70958911
(2S)-2-[[2-(4-nitrophenyl)acetyl]amino]butanedioic acid
CID 71404929
2-[2-hydroxyethyl-[(4-nitrophenyl)methyl]amino]acetic acid
CID 118327152
N-benzyl-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
CID 23507092
3-[ethyl-[2-(4-nitrophenyl)acetyl]amino]butanoic acid
CID 62821560
(2S,3S)-2-amino-3-[(4-nitrophenyl)methyl]butanedioic acid
CID 11659028
cyanomethyl-[(4-nitrophenyl)methyl]carbamic acid
CID 87336203
4-amino-3-methoxy-N-[(4-nitrophenyl)methyl]-N-propan-2-ylbutanamide
CID 120590125
3-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-2-methyl-3-oxopropanoic acid
CID 122065850
3-methyl-5-[2-(4-nitrophenyl)ethylamino]-5-oxopentanoic acid
CID 62965783
3-(4-nitrophenyl)propanoate
CID 6923582
3-amino-N-[(4-nitrophenyl)methyl]-N-propan-2-ylpropanamide
CID 119302700

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis[(4-nitrophenyl)methyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[bis[(4-nitrophenyl)methyl]amino]butanedioic acid (CID 22898494) is (2S)-2-[bis[(4-nitrophenyl)methyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[bis[(4-nitrophenyl)methyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[bis[(4-nitrophenyl)methyl]amino]butanedioic acid is O=C(O)C[C@@H](C(=O)O)N(Cc1ccc([N+](=O)[O-])cc1)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-2-[bis[(4-nitrophenyl)methyl]amino]butanedioic acid?
The InChIKey is AOOUDFCODVXDIV-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17N3O8/c22-17(23)9-16(18(24)25)19(10-12-1-5-14(6-2-12)20(26)27)11-13-3-7-15(8-4-13)21(28)29/h1-8,16H,9-11H2,(H,22,23)(H,24,25)/t16-/m0/s1.
What are the key properties of (2S)-2-[bis[(4-nitrophenyl)methyl]amino]butanedioic acid?
(2S)-2-[bis[(4-nitrophenyl)methyl]amino]butanedioic acid has a molecular weight of 403.35 g/mol, XLogP of 2.43, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis[(4-nitrophenyl)methyl]amino]butanedioic acid is sourced from PubChem (CID 22898494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).