(2S)-2-[[3-[[3-[[(1S)-1-carboxyethyl]carbamoyl]phenyl]diazenyl]benzoyl]amino]propanoic acid

C20H20N4O6 — CID 102421825

IUPAC(2S)-2-[[3-[[3-[[(1S)-1-carboxyethyl]carbamoyl]phenyl]diazenyl]benzoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)c1cccc(/N=N/c2cccc(C(=O)N[C@@H](C)C(=O)O)c2)c1)C(=O)O
InChIInChI=1S/C20H20N4O6/c1-11(19(27)28)21-17(25)13-5-3-7-15(9-13)23-24-16-8-4-6-14(10-16)18(26)22-12(2)20(29)30/h3-12H,1-2H3,(H,21,25)(H,22,26)(H,27,28)(H,29,30)/b24-23+/t11-,12-/m0/s1
InChIKeyVAMFENDRRCDDPV-CXRDDUQQSA-N
MW412.40 g/mol
LogP2.51
Rot. Bonds8

About (2S)-2-[[3-[[3-[[(1S)-1-carboxyethyl]carbamoyl]phenyl]diazenyl]benzoyl]amino]propanoic acid

(2S)-2-[[3-[[3-[[(1S)-1-carboxyethyl]carbamoyl]phenyl]diazenyl]benzoyl]amino]propanoic acid (PubChem CID 102421825) has the molecular formula C20H20N4O6 and a molecular weight of 412.40 g/mol. Its IUPAC name is (2S)-2-[[3-[[3-[[(1S)-1-carboxyethyl]carbamoyl]phenyl]diazenyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[[3-[[(1S)-1-carboxyethyl]carbamoyl]phenyl]diazenyl]benzoyl]amino]propanoic acid
PubChem CID102421825
Molecular FormulaC20H20N4O6
Molecular Weight412.40 g/mol
Exact Mass412.14
IUPAC Name(2S)-2-[[3-[[3-[[(1S)-1-carboxyethyl]carbamoyl]phenyl]diazenyl]benzoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)c1cccc(/N=N/c2cccc(C(=O)N[C@@H](C)C(=O)O)c2)c1)C(=O)O
InChIInChI=1S/C20H20N4O6/c1-11(19(27)28)21-17(25)13-5-3-7-15(9-13)23-24-16-8-4-6-14(10-16)18(26)22-12(2)20(29)30/h3-12H,1-2H3,(H,21,25)(H,22,26)(H,27,28)(H,29,30)/b24-23+/t11-,12-/m0/s1
InChIKeyVAMFENDRRCDDPV-CXRDDUQQSA-N
XLogP2.51
TPSA157.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[3-[[(1S)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid
CID 40571628
(2R)-2-[(3-hydroxybenzoyl)amino]propanoic acid
CID 20848017
(2S)-2-[(3-methoxybenzoyl)amino]propanoic acid
CID 42254442
2-[[4-(1-carboxyethylcarbamoyl)benzoyl]amino]propanoic acid
CID 4130949
(2R)-2-[[4-[[(1R)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid
CID 40571784
(2R)-2-[(3-pyrrol-1-ylbenzoyl)amino]propanoic acid
CID 54991443
(2S)-2-[[3-(3-methylbut-2-enoxy)benzoyl]amino]propanoic acid
CID 119238437
2-[[3-(methoxymethyl)benzoyl]amino]propanoic acid
CID 43170851
(2S)-2-[[3-(trifluoromethoxy)benzoyl]amino]propanoic acid
CID 120525960
(2R)-2-[[3-(trifluoromethoxy)benzoyl]amino]propanoic acid
CID 120526943
2-[[3-(dipropylcarbamoyl)benzoyl]amino]propanoic acid
CID 119348612
(2R)-2-[[3-(dipropylcarbamoyl)benzoyl]amino]propanoic acid
CID 119369801

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[[3-[[(1S)-1-carboxyethyl]carbamoyl]phenyl]diazenyl]benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[3-[[3-[[(1S)-1-carboxyethyl]carbamoyl]phenyl]diazenyl]benzoyl]amino]propanoic acid (CID 102421825) is (2S)-2-[[3-[[3-[[(1S)-1-carboxyethyl]carbamoyl]phenyl]diazenyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[3-[[3-[[(1S)-1-carboxyethyl]carbamoyl]phenyl]diazenyl]benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[3-[[3-[[(1S)-1-carboxyethyl]carbamoyl]phenyl]diazenyl]benzoyl]amino]propanoic acid is C[C@H](NC(=O)c1cccc(/N=N/c2cccc(C(=O)N[C@@H](C)C(=O)O)c2)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[3-[[3-[[(1S)-1-carboxyethyl]carbamoyl]phenyl]diazenyl]benzoyl]amino]propanoic acid?
The InChIKey is VAMFENDRRCDDPV-CXRDDUQQSA-N. The full InChI is InChI=1S/C20H20N4O6/c1-11(19(27)28)21-17(25)13-5-3-7-15(9-13)23-24-16-8-4-6-14(10-16)18(26)22-12(2)20(29)30/h3-12H,1-2H3,(H,21,25)(H,22,26)(H,27,28)(H,29,30)/b24-23+/t11-,12-/m0/s1.
What are the key properties of (2S)-2-[[3-[[3-[[(1S)-1-carboxyethyl]carbamoyl]phenyl]diazenyl]benzoyl]amino]propanoic acid?
(2S)-2-[[3-[[3-[[(1S)-1-carboxyethyl]carbamoyl]phenyl]diazenyl]benzoyl]amino]propanoic acid has a molecular weight of 412.40 g/mol, XLogP of 2.51, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[[3-[[(1S)-1-carboxyethyl]carbamoyl]phenyl]diazenyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 102421825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).