(2S,3S)-2-[[(R)-[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-3-methylpentanoic acid

C17H33N3O4 — CID 23585985

IUPAC(2S,3S)-2-[[(R)-[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1[C@@H](O)N[C@H](C(=O)O)[C@@H](C)CC
InChIInChI=1S/C17H33N3O4/c1-5-10(3)13(18)16(22)20-9-7-8-12(20)15(21)19-14(17(23)24)11(4)6-2/h10-15,19,21H,5-9,18H2,1-4H3,(H,23,24)/t10-,11-,12-,13-,14-,15+/m0/s1
InChIKeyZIEKTCNDPWBLAU-WCBJTDJXSA-N
MW343.47 g/mol
LogP0.76
Rot. Bonds9

About (2S,3S)-2-[[(R)-[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[(R)-[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-3-methylpentanoic acid (PubChem CID 23585985) has the molecular formula C17H33N3O4 and a molecular weight of 343.47 g/mol. Its IUPAC name is (2S,3S)-2-[[(R)-[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[(R)-[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-3-methylpentanoic acid
PubChem CID23585985
Molecular FormulaC17H33N3O4
Molecular Weight343.47 g/mol
Exact Mass343.25
IUPAC Name(2S,3S)-2-[[(R)-[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1[C@@H](O)N[C@H](C(=O)O)[C@@H](C)CC
InChIInChI=1S/C17H33N3O4/c1-5-10(3)13(18)16(22)20-9-7-8-12(20)15(21)19-14(17(23)24)11(4)6-2/h10-15,19,21H,5-9,18H2,1-4H3,(H,23,24)/t10-,11-,12-,13-,14-,15+/m0/s1
InChIKeyZIEKTCNDPWBLAU-WCBJTDJXSA-N
XLogP0.76
TPSA115.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(R)-[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[(R)-[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-3-methylpentanoic acid (CID 23585985) is (2S,3S)-2-[[(R)-[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[(R)-[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[(R)-[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1[C@@H](O)N[C@H](C(=O)O)[C@@H](C)CC.
What is the InChIKey of (2S,3S)-2-[[(R)-[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-3-methylpentanoic acid?
The InChIKey is ZIEKTCNDPWBLAU-WCBJTDJXSA-N. The full InChI is InChI=1S/C17H33N3O4/c1-5-10(3)13(18)16(22)20-9-7-8-12(20)15(21)19-14(17(23)24)11(4)6-2/h10-15,19,21H,5-9,18H2,1-4H3,(H,23,24)/t10-,11-,12-,13-,14-,15+/m0/s1.
What are the key properties of (2S,3S)-2-[[(R)-[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[(R)-[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-3-methylpentanoic acid has a molecular weight of 343.47 g/mol, XLogP of 0.76, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[(R)-[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 23585985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).