(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid

C22H27N3O5 — CID 71408222

IUPAC(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
SMILESC[C@@H](O)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H27N3O5/c1-14(26)19(23)21(28)24-17(12-15-8-4-2-5-9-15)20(27)25-18(22(29)30)13-16-10-6-3-7-11-16/h2-11,14,17-19,26H,12-13,23H2,1H3,(H,24,28)(H,25,27)(H,29,30)/t14-,17+,18+,19+/m1/s1
InChIKeyVEIKMWOMUYMMMK-FCLVOEFKSA-N
MW413.47 g/mol
LogP0.23
Rot. Bonds10

About (2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 71408222) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
PubChem CID71408222
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
SMILESC[C@@H](O)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H27N3O5/c1-14(26)19(23)21(28)24-17(12-15-8-4-2-5-9-15)20(27)25-18(22(29)30)13-16-10-6-3-7-11-16/h2-11,14,17-19,26H,12-13,23H2,1H3,(H,24,28)(H,25,27)(H,29,30)/t14-,17+,18+,19+/m1/s1
InChIKeyVEIKMWOMUYMMMK-FCLVOEFKSA-N
XLogP0.23
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 50.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid (CID 71408222) is (2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid is C[C@@H](O)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is VEIKMWOMUYMMMK-FCLVOEFKSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-14(26)19(23)21(28)24-17(12-15-8-4-2-5-9-15)20(27)25-18(22(29)30)13-16-10-6-3-7-11-16/h2-11,14,17-19,26H,12-13,23H2,1H3,(H,24,28)(H,25,27)(H,29,30)/t14-,17+,18+,19+/m1/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 413.47 g/mol, XLogP of 0.23, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 71408222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).