(2S)-2-acetamido-3-[4-[[3-(aminomethylamino)benzoyl]amino]phenyl]propanoic acid

C19H22N4O4 — CID 70098725

IUPAC(2S)-2-acetamido-3-[4-[[3-(aminomethylamino)benzoyl]amino]phenyl]propanoic acid
SMILESCC(=O)N[C@@H](Cc1ccc(NC(=O)c2cccc(NCN)c2)cc1)C(=O)O
InChIInChI=1S/C19H22N4O4/c1-12(24)22-17(19(26)27)9-13-5-7-15(8-6-13)23-18(25)14-3-2-4-16(10-14)21-11-20/h2-8,10,17,21H,9,11,20H2,1H3,(H,22,24)(H,23,25)(H,26,27)/t17-/m0/s1
InChIKeySSZJDQMADRWXHX-KRWDZBQOSA-N
MW370.41 g/mol
LogP1.40
Rot. Bonds8

About (2S)-2-acetamido-3-[4-[[3-(aminomethylamino)benzoyl]amino]phenyl]propanoic acid

(2S)-2-acetamido-3-[4-[[3-(aminomethylamino)benzoyl]amino]phenyl]propanoic acid (PubChem CID 70098725) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is (2S)-2-acetamido-3-[4-[[3-(aminomethylamino)benzoyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-[4-[[3-(aminomethylamino)benzoyl]amino]phenyl]propanoic acid
PubChem CID70098725
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Name(2S)-2-acetamido-3-[4-[[3-(aminomethylamino)benzoyl]amino]phenyl]propanoic acid
SMILESCC(=O)N[C@@H](Cc1ccc(NC(=O)c2cccc(NCN)c2)cc1)C(=O)O
InChIInChI=1S/C19H22N4O4/c1-12(24)22-17(19(26)27)9-13-5-7-15(8-6-13)23-18(25)14-3-2-4-16(10-14)21-11-20/h2-8,10,17,21H,9,11,20H2,1H3,(H,22,24)(H,23,25)(H,26,27)/t17-/m0/s1
InChIKeySSZJDQMADRWXHX-KRWDZBQOSA-N
XLogP1.40
TPSA133.55 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-acetamido-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid
CID 70071604
(2R)-3-(4-benzamidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 58794987
(2S)-2-(3,3-dimethylbutanoylamino)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid
CID 70073147
(2S)-2-[(3-acetylphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 941056
(2S)-2-acetamido-3-(3-acetylphenyl)propanoic acid
CID 167735603
(2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(methoxycarbonylamino)propanoic acid
CID 70071196
2-benzamido-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid
CID 21191418
2-acetamido-3-[4-[[3-(hydrazinylmethylideneamino)phenyl]carbamoylamino]phenyl]propanoic acid
CID 21191442
3-[4-[[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid
CID 20667005
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
2-acetamido-3-[4-(1,2,2-tricyanoethenylamino)phenyl]propanoic acid
CID 168608495
2-acetamido-3-(4-methylphenyl)propanoic acid
CID 4528620

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-[4-[[3-(aminomethylamino)benzoyl]amino]phenyl]propanoic acid?
The IUPAC name of (2S)-2-acetamido-3-[4-[[3-(aminomethylamino)benzoyl]amino]phenyl]propanoic acid (CID 70098725) is (2S)-2-acetamido-3-[4-[[3-(aminomethylamino)benzoyl]amino]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-[4-[[3-(aminomethylamino)benzoyl]amino]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-[4-[[3-(aminomethylamino)benzoyl]amino]phenyl]propanoic acid is CC(=O)N[C@@H](Cc1ccc(NC(=O)c2cccc(NCN)c2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-3-[4-[[3-(aminomethylamino)benzoyl]amino]phenyl]propanoic acid?
The InChIKey is SSZJDQMADRWXHX-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-12(24)22-17(19(26)27)9-13-5-7-15(8-6-13)23-18(25)14-3-2-4-16(10-14)21-11-20/h2-8,10,17,21H,9,11,20H2,1H3,(H,22,24)(H,23,25)(H,26,27)/t17-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-[4-[[3-(aminomethylamino)benzoyl]amino]phenyl]propanoic acid?
(2S)-2-acetamido-3-[4-[[3-(aminomethylamino)benzoyl]amino]phenyl]propanoic acid has a molecular weight of 370.41 g/mol, XLogP of 1.40, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-[4-[[3-(aminomethylamino)benzoyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 70098725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).