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

C17H26N4O5 — CID 23647738

IUPAC(2S,3R)-2-[[(2S)-1-[2-[(1S)-1-aminoethyl]-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1coc([C@H](C)N)n1)C(=O)O
InChIInChI=1S/C17H26N4O5/c1-4-9(2)13(17(24)25)20-14(22)12-6-5-7-21(12)16(23)11-8-26-15(19-11)10(3)18/h8-10,12-13H,4-7,18H2,1-3H3,(H,20,22)(H,24,25)/t9-,10+,12+,13+/m1/s1
InChIKeySUQGGVCQFAQUEH-URBCHYCLSA-N
MW366.42 g/mol
LogP0.91
Rot. Bonds7

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

(2S,3R)-2-[[(2S)-1-[2-[(1S)-1-aminoethyl]-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid (PubChem CID 23647738) has the molecular formula C17H26N4O5 and a molecular weight of 366.42 g/mol. Its IUPAC name is (2S,3R)-2-[[(2S)-1-[2-[(1S)-1-aminoethyl]-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[(2S)-1-[2-[(1S)-1-aminoethyl]-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
PubChem CID23647738
Molecular FormulaC17H26N4O5
Molecular Weight366.42 g/mol
Exact Mass366.19
IUPAC Name(2S,3R)-2-[[(2S)-1-[2-[(1S)-1-aminoethyl]-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1coc([C@H](C)N)n1)C(=O)O
InChIInChI=1S/C17H26N4O5/c1-4-9(2)13(17(24)25)20-14(22)12-6-5-7-21(12)16(23)11-8-26-15(19-11)10(3)18/h8-10,12-13H,4-7,18H2,1-3H3,(H,20,22)(H,24,25)/t9-,10+,12+,13+/m1/s1
InChIKeySUQGGVCQFAQUEH-URBCHYCLSA-N
XLogP0.91
TPSA138.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid
CID 71566581
(S)-2-(2-((S)-1-((tert-Butoxycarbonyl)amino)-3-methylbutyl)oxazole-4-carboxamido)-5-guanidinopentanoic acid
CID 71768012
(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-2-methyl-1-[(1-propan-2-ylcyclohexa-2,5-diene-1-carbonyl)amino]butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid
CID 117634979
N-[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-methyl-1,3-oxazole-4-carboxamide
CID 44433917
(2S)-6-amino-2-[[(8R,11S)-2,9-dioxo-11-propan-2-yl-13-oxa-3,10,15-triazabicyclo[10.2.1]pentadeca-1(14),12(15)-dien-8-yl]carbamoylamino]hexanoic acid
CID 162662032
nazumazole D
CID 134131225
N-[(2S,6S,9S,11S,15S,19R)-19-(hydroxymethyl)-2,11-dimethyl-6-(2-methylpropyl)-4,5,8,14,18,21-hexaoxo-24-oxa-3,7,13,17,20,25-hexazatricyclo[20.2.1.09,13]pentacosa-1(25),22-dien-15-yl]formamide
CID 134140769
N-[(2S,6S,9S,11S,15S,19R)-19-(hydroxymethyl)-2,11-dimethyl-4,5,8,14,18,21-hexaoxo-6-propyl-24-oxa-3,7,13,17,20,25-hexazatricyclo[20.2.1.09,13]pentacosa-1(25),22-dien-15-yl]formamide
CID 134143278
(S)-2-(2-((S)-1-((tert-butoxycarbonyl)amino)-3-methylbutyl)oxazole-4-carboxamido)-5-ureidopentanoic acid
CID 117628102
1-{2-[(1S)-1-Aminoethyl]-1,3-oxazole-4-carbonyl}-L-prolyl-L-isoleucine
CID 44429356
4-(Methoxymethyl)-N-methyl-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-3-carboxamide
CID 124051985
(S)-2-(2-((S)-1-((tert-Butoxycarbonyl)amino)-2-cyclohexylethyl)oxazole-4-carboxamido)-5-guanidinopentanoic acid
CID 71566650

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(2S)-1-[2-[(1S)-1-aminoethyl]-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3R)-2-[[(2S)-1-[2-[(1S)-1-aminoethyl]-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid (CID 23647738) is (2S,3R)-2-[[(2S)-1-[2-[(1S)-1-aminoethyl]-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3R)-2-[[(2S)-1-[2-[(1S)-1-aminoethyl]-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3R)-2-[[(2S)-1-[2-[(1S)-1-aminoethyl]-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid is CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1coc([C@H](C)N)n1)C(=O)O.
What is the InChIKey of (2S,3R)-2-[[(2S)-1-[2-[(1S)-1-aminoethyl]-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid?
The InChIKey is SUQGGVCQFAQUEH-URBCHYCLSA-N. The full InChI is InChI=1S/C17H26N4O5/c1-4-9(2)13(17(24)25)20-14(22)12-6-5-7-21(12)16(23)11-8-26-15(19-11)10(3)18/h8-10,12-13H,4-7,18H2,1-3H3,(H,20,22)(H,24,25)/t9-,10+,12+,13+/m1/s1.
What are the key properties of (2S,3R)-2-[[(2S)-1-[2-[(1S)-1-aminoethyl]-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid?
(2S,3R)-2-[[(2S)-1-[2-[(1S)-1-aminoethyl]-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid has a molecular weight of 366.42 g/mol, XLogP of 0.91, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[(2S)-1-[2-[(1S)-1-aminoethyl]-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 23647738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).