(2S,3S)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid

C14H25N3O5 — CID 11404267

IUPAC(2S,3S)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CO)C(=O)O
InChIInChI=1S/C14H25N3O5/c1-3-8(2)11(14(21)22)16-12(19)10-5-4-6-17(10)13(20)9(15)7-18/h8-11,18H,3-7,15H2,1-2H3,(H,16,19)(H,21,22)/t8-,9-,10-,11-/m0/s1
InChIKeyGZGFSPWOMUKKCV-NAKRPEOUSA-N
MW315.37 g/mol
LogP-1.09
Rot. Bonds7

About (2S,3S)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid (PubChem CID 11404267) has the molecular formula C14H25N3O5 and a molecular weight of 315.37 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
PubChem CID11404267
Molecular FormulaC14H25N3O5
Molecular Weight315.37 g/mol
Exact Mass315.18
IUPAC Name(2S,3S)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CO)C(=O)O
InChIInChI=1S/C14H25N3O5/c1-3-8(2)11(14(21)22)16-12(19)10-5-4-6-17(10)13(20)9(15)7-18/h8-11,18H,3-7,15H2,1-2H3,(H,16,19)(H,21,22)/t8-,9-,10-,11-/m0/s1
InChIKeyGZGFSPWOMUKKCV-NAKRPEOUSA-N
XLogP-1.09
TPSA132.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 5-1.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid (CID 11404267) is (2S,3S)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CO)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid?
The InChIKey is GZGFSPWOMUKKCV-NAKRPEOUSA-N. The full InChI is InChI=1S/C14H25N3O5/c1-3-8(2)11(14(21)22)16-12(19)10-5-4-6-17(10)13(20)9(15)7-18/h8-11,18H,3-7,15H2,1-2H3,(H,16,19)(H,21,22)/t8-,9-,10-,11-/m0/s1.
What are the key properties of (2S,3S)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid has a molecular weight of 315.37 g/mol, XLogP of -1.09, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 11404267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).