(2S)-2-[[(2S)-1-[2-[(1S)-1-aminoethyl]-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

C20H24N4O5 — CID 23647736

IUPAC(2S)-2-[[(2S)-1-[2-[(1S)-1-aminoethyl]-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESC[C@H](N)c1nc(C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)co1
InChIInChI=1S/C20H24N4O5/c1-12(21)18-23-15(11-29-18)19(26)24-9-5-8-16(24)17(25)22-14(20(27)28)10-13-6-3-2-4-7-13/h2-4,6-7,11-12,14,16H,5,8-10,21H2,1H3,(H,22,25)(H,27,28)/t12-,14-,16-/m0/s1
InChIKeyVRDFPFPJEZNFKH-NOLJZWGESA-N
MW400.44 g/mol
LogP1.11
Rot. Bonds7

About (2S)-2-[[(2S)-1-[2-[(1S)-1-aminoethyl]-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-1-[2-[(1S)-1-aminoethyl]-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 23647736) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[2-[(1S)-1-aminoethyl]-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[2-[(1S)-1-aminoethyl]-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID23647736
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC Name(2S)-2-[[(2S)-1-[2-[(1S)-1-aminoethyl]-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESC[C@H](N)c1nc(C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)co1
InChIInChI=1S/C20H24N4O5/c1-12(21)18-23-15(11-29-18)19(26)24-9-5-8-16(24)17(25)22-14(20(27)28)10-13-6-3-2-4-7-13/h2-4,6-7,11-12,14,16H,5,8-10,21H2,1H3,(H,22,25)(H,27,28)/t12-,14-,16-/m0/s1
InChIKeyVRDFPFPJEZNFKH-NOLJZWGESA-N
XLogP1.11
TPSA138.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[2-[(1S)-1-aminoethyl]-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[2-[(1S)-1-aminoethyl]-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (CID 23647736) is (2S)-2-[[(2S)-1-[2-[(1S)-1-aminoethyl]-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[2-[(1S)-1-aminoethyl]-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[2-[(1S)-1-aminoethyl]-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid is C[C@H](N)c1nc(C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)co1.
What is the InChIKey of (2S)-2-[[(2S)-1-[2-[(1S)-1-aminoethyl]-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is VRDFPFPJEZNFKH-NOLJZWGESA-N. The full InChI is InChI=1S/C20H24N4O5/c1-12(21)18-23-15(11-29-18)19(26)24-9-5-8-16(24)17(25)22-14(20(27)28)10-13-6-3-2-4-7-13/h2-4,6-7,11-12,14,16H,5,8-10,21H2,1H3,(H,22,25)(H,27,28)/t12-,14-,16-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[2-[(1S)-1-aminoethyl]-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-1-[2-[(1S)-1-aminoethyl]-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 400.44 g/mol, XLogP of 1.11, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[2-[(1S)-1-aminoethyl]-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 23647736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).