[(3S)-3-amino-4-[2-[(2S)-2-aminopropanoyl]oxyphenyl]-4-oxobutanoyl] (3S)-3-amino-4-[2-[(2S)-2-aminopropanoyl]oxyphenyl]-4-oxobutanoate

C26H30N4O9 — CID 54551750

IUPAC[(3S)-3-amino-4-[2-[(2S)-2-aminopropanoyl]oxyphenyl]-4-oxobutanoyl] (3S)-3-amino-4-[2-[(2S)-2-aminopropanoyl]oxyphenyl]-4-oxobutanoate
SMILESC[C@H](N)C(=O)Oc1ccccc1C(=O)[C@@H](N)CC(=O)OC(=O)C[C@H](N)C(=O)c1ccccc1OC(=O)[C@H](C)N
InChIInChI=1S/C26H30N4O9/c1-13(27)25(35)37-19-9-5-3-7-15(19)23(33)17(29)11-21(31)39-22(32)12-18(30)24(34)16-8-4-6-10-20(16)38-26(36)14(2)28/h3-10,13-14,17-18H,11-12,27-30H2,1-2H3/t13-,14-,17-,18-/m0/s1
InChIKeyZKJQNYFJYKXAKW-USJZOSNVSA-N
MW542.55 g/mol
LogP-0.24
Rot. Bonds12

About [(3S)-3-amino-4-[2-[(2S)-2-aminopropanoyl]oxyphenyl]-4-oxobutanoyl] (3S)-3-amino-4-[2-[(2S)-2-aminopropanoyl]oxyphenyl]-4-oxobutanoate

[(3S)-3-amino-4-[2-[(2S)-2-aminopropanoyl]oxyphenyl]-4-oxobutanoyl] (3S)-3-amino-4-[2-[(2S)-2-aminopropanoyl]oxyphenyl]-4-oxobutanoate (PubChem CID 54551750) has the molecular formula C26H30N4O9 and a molecular weight of 542.55 g/mol. Its IUPAC name is [(3S)-3-amino-4-[2-[(2S)-2-aminopropanoyl]oxyphenyl]-4-oxobutanoyl] (3S)-3-amino-4-[2-[(2S)-2-aminopropanoyl]oxyphenyl]-4-oxobutanoate.

Molecular Properties

Compound Name[(3S)-3-amino-4-[2-[(2S)-2-aminopropanoyl]oxyphenyl]-4-oxobutanoyl] (3S)-3-amino-4-[2-[(2S)-2-aminopropanoyl]oxyphenyl]-4-oxobutanoate
PubChem CID54551750
Molecular FormulaC26H30N4O9
Molecular Weight542.55 g/mol
Exact Mass542.20
IUPAC Name[(3S)-3-amino-4-[2-[(2S)-2-aminopropanoyl]oxyphenyl]-4-oxobutanoyl] (3S)-3-amino-4-[2-[(2S)-2-aminopropanoyl]oxyphenyl]-4-oxobutanoate
SMILESC[C@H](N)C(=O)Oc1ccccc1C(=O)[C@@H](N)CC(=O)OC(=O)C[C@H](N)C(=O)c1ccccc1OC(=O)[C@H](C)N
InChIInChI=1S/C26H30N4O9/c1-13(27)25(35)37-19-9-5-3-7-15(19)23(33)17(29)11-21(31)39-22(32)12-18(30)24(34)16-8-4-6-10-20(16)38-26(36)14(2)28/h3-10,13-14,17-18H,11-12,27-30H2,1-2H3/t13-,14-,17-,18-/m0/s1
InChIKeyZKJQNYFJYKXAKW-USJZOSNVSA-N
XLogP-0.24
TPSA234.19 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.55
LogP ≤ 5-0.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-carbamoylphenyl) (2S)-2-aminopropanoate
CID 174745717
(2-benzoylphenyl) (2S)-2-aminopropanoate
CID 67465428
(2-sulfanylphenyl) (2S)-2-aminopropanoate
CID 89084583
naphthalen-1-yl (2R)-2-aminopropanoate
CID 18639263
2-amino-1-(2-methoxyphenyl)-4-methylpentan-1-one
CID 75357386
2-(2-methylpropanoyloxy)benzoic acid
CID 54224926
[2-[2-(3-methylbutanoyloxy)benzoyl]peroxycarbonylphenyl] 3-methylbutanoate
CID 53245135
2-propanoyloxybenzoate
CID 23200401
(2-ethylsulfinothioylphenyl) (2S)-2-aminopropanoate
CID 59270260
[2-(2,3-dimethylbutanoyloxy)phenyl] 2,3-dimethylbutanoate
CID 118108385
(2-acetylphenyl) 2,2-diphenylacetate
CID 134840846
(2-propanoyloxyphenyl) 2-methylbutanoate
CID 90024366

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-amino-4-[2-[(2S)-2-aminopropanoyl]oxyphenyl]-4-oxobutanoyl] (3S)-3-amino-4-[2-[(2S)-2-aminopropanoyl]oxyphenyl]-4-oxobutanoate?
The IUPAC name of [(3S)-3-amino-4-[2-[(2S)-2-aminopropanoyl]oxyphenyl]-4-oxobutanoyl] (3S)-3-amino-4-[2-[(2S)-2-aminopropanoyl]oxyphenyl]-4-oxobutanoate (CID 54551750) is [(3S)-3-amino-4-[2-[(2S)-2-aminopropanoyl]oxyphenyl]-4-oxobutanoyl] (3S)-3-amino-4-[2-[(2S)-2-aminopropanoyl]oxyphenyl]-4-oxobutanoate.
What is the SMILES notation for [(3S)-3-amino-4-[2-[(2S)-2-aminopropanoyl]oxyphenyl]-4-oxobutanoyl] (3S)-3-amino-4-[2-[(2S)-2-aminopropanoyl]oxyphenyl]-4-oxobutanoate?
The canonical SMILES for [(3S)-3-amino-4-[2-[(2S)-2-aminopropanoyl]oxyphenyl]-4-oxobutanoyl] (3S)-3-amino-4-[2-[(2S)-2-aminopropanoyl]oxyphenyl]-4-oxobutanoate is C[C@H](N)C(=O)Oc1ccccc1C(=O)[C@@H](N)CC(=O)OC(=O)C[C@H](N)C(=O)c1ccccc1OC(=O)[C@H](C)N.
What is the InChIKey of [(3S)-3-amino-4-[2-[(2S)-2-aminopropanoyl]oxyphenyl]-4-oxobutanoyl] (3S)-3-amino-4-[2-[(2S)-2-aminopropanoyl]oxyphenyl]-4-oxobutanoate?
The InChIKey is ZKJQNYFJYKXAKW-USJZOSNVSA-N. The full InChI is InChI=1S/C26H30N4O9/c1-13(27)25(35)37-19-9-5-3-7-15(19)23(33)17(29)11-21(31)39-22(32)12-18(30)24(34)16-8-4-6-10-20(16)38-26(36)14(2)28/h3-10,13-14,17-18H,11-12,27-30H2,1-2H3/t13-,14-,17-,18-/m0/s1.
What are the key properties of [(3S)-3-amino-4-[2-[(2S)-2-aminopropanoyl]oxyphenyl]-4-oxobutanoyl] (3S)-3-amino-4-[2-[(2S)-2-aminopropanoyl]oxyphenyl]-4-oxobutanoate?
[(3S)-3-amino-4-[2-[(2S)-2-aminopropanoyl]oxyphenyl]-4-oxobutanoyl] (3S)-3-amino-4-[2-[(2S)-2-aminopropanoyl]oxyphenyl]-4-oxobutanoate has a molecular weight of 542.55 g/mol, XLogP of -0.24, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-amino-4-[2-[(2S)-2-aminopropanoyl]oxyphenyl]-4-oxobutanoyl] (3S)-3-amino-4-[2-[(2S)-2-aminopropanoyl]oxyphenyl]-4-oxobutanoate is sourced from PubChem (CID 54551750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).