(2S)-2-[(2-aminoacetyl)amino]-3-[4-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]oxyphenyl]propanoic acid

C22H25N3O7 — CID 102434965

IUPAC(2S)-2-[(2-aminoacetyl)amino]-3-[4-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]oxyphenyl]propanoic acid
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc(C[C@H](NC(=O)CN)C(=O)O)cc1
InChIInChI=1S/C22H25N3O7/c1-14(24-22(30)31-13-16-5-3-2-4-6-16)21(29)32-17-9-7-15(8-10-17)11-18(20(27)28)25-19(26)12-23/h2-10,14,18H,11-13,23H2,1H3,(H,24,30)(H,25,26)(H,27,28)/t14-,18-/m0/s1
InChIKeyZPFQVKDDBKPROY-KSSFIOAISA-N
MW443.46 g/mol
LogP0.98
Rot. Bonds10

About (2S)-2-[(2-aminoacetyl)amino]-3-[4-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]oxyphenyl]propanoic acid

(2S)-2-[(2-aminoacetyl)amino]-3-[4-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]oxyphenyl]propanoic acid (PubChem CID 102434965) has the molecular formula C22H25N3O7 and a molecular weight of 443.46 g/mol. Its IUPAC name is (2S)-2-[(2-aminoacetyl)amino]-3-[4-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]oxyphenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-aminoacetyl)amino]-3-[4-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]oxyphenyl]propanoic acid
PubChem CID102434965
Molecular FormulaC22H25N3O7
Molecular Weight443.46 g/mol
Exact Mass443.17
IUPAC Name(2S)-2-[(2-aminoacetyl)amino]-3-[4-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]oxyphenyl]propanoic acid
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc(C[C@H](NC(=O)CN)C(=O)O)cc1
InChIInChI=1S/C22H25N3O7/c1-14(24-22(30)31-13-16-5-3-2-4-6-16)21(29)32-17-9-7-15(8-10-17)11-18(20(27)28)25-19(26)12-23/h2-10,14,18H,11-13,23H2,1H3,(H,24,30)(H,25,26)(H,27,28)/t14-,18-/m0/s1
InChIKeyZPFQVKDDBKPROY-KSSFIOAISA-N
XLogP0.98
TPSA157.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(4-ethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 10736143
(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoic acid;hydrobromide
CID 70545429
(2S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18601092
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
ethane;2-[[4-(methoxymethyl)phenyl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 90811046
(2S)-3-(4-hydroxyphenyl)-2-[3-[3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoylamino]propanoylamino]propanoic acid
CID 71818902
(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309274
(2R)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 6992405
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-phenylpropanoic acid
CID 6992494
benzyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
CID 70603822
3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 3288957
[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl] 2-(phenylmethoxycarbonylamino)propanoate
CID 70090876

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-aminoacetyl)amino]-3-[4-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]oxyphenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2-aminoacetyl)amino]-3-[4-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]oxyphenyl]propanoic acid (CID 102434965) is (2S)-2-[(2-aminoacetyl)amino]-3-[4-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]oxyphenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-aminoacetyl)amino]-3-[4-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]oxyphenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2-aminoacetyl)amino]-3-[4-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]oxyphenyl]propanoic acid is C[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc(C[C@H](NC(=O)CN)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(2-aminoacetyl)amino]-3-[4-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]oxyphenyl]propanoic acid?
The InChIKey is ZPFQVKDDBKPROY-KSSFIOAISA-N. The full InChI is InChI=1S/C22H25N3O7/c1-14(24-22(30)31-13-16-5-3-2-4-6-16)21(29)32-17-9-7-15(8-10-17)11-18(20(27)28)25-19(26)12-23/h2-10,14,18H,11-13,23H2,1H3,(H,24,30)(H,25,26)(H,27,28)/t14-,18-/m0/s1.
What are the key properties of (2S)-2-[(2-aminoacetyl)amino]-3-[4-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]oxyphenyl]propanoic acid?
(2S)-2-[(2-aminoacetyl)amino]-3-[4-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]oxyphenyl]propanoic acid has a molecular weight of 443.46 g/mol, XLogP of 0.98, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-aminoacetyl)amino]-3-[4-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]oxyphenyl]propanoic acid is sourced from PubChem (CID 102434965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).