(2R,3S)-3-amino-4-[[(Z)-3-aminoprop-1-enyl]amino]-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid

C20H32N4O4 — CID 126762725

IUPAC(2R,3S)-3-amino-4-[[(Z)-3-aminoprop-1-enyl]amino]-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid
SMILESCC1CCC(Oc2ccnc(C[C@](O)(C(=O)O)[C@@H](N)CN/C=C\CN)c2)CC1
InChIInChI=1S/C20H32N4O4/c1-14-3-5-16(6-4-14)28-17-7-10-24-15(11-17)12-20(27,19(25)26)18(22)13-23-9-2-8-21/h2,7,9-11,14,16,18,23,27H,3-6,8,12-13,21-22H2,1H3,(H,25,26)/b9-2-/t14?,16?,18-,20+/m0/s1
InChIKeyPJROILXXRRERLS-PQOUOHQDSA-N
MW392.50 g/mol
LogP0.79
Rot. Bonds10

About (2R,3S)-3-amino-4-[[(Z)-3-aminoprop-1-enyl]amino]-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid

(2R,3S)-3-amino-4-[[(Z)-3-aminoprop-1-enyl]amino]-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid (PubChem CID 126762725) has the molecular formula C20H32N4O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is (2R,3S)-3-amino-4-[[(Z)-3-aminoprop-1-enyl]amino]-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-amino-4-[[(Z)-3-aminoprop-1-enyl]amino]-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid
PubChem CID126762725
Molecular FormulaC20H32N4O4
Molecular Weight392.50 g/mol
Exact Mass392.24
IUPAC Name(2R,3S)-3-amino-4-[[(Z)-3-aminoprop-1-enyl]amino]-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid
SMILESCC1CCC(Oc2ccnc(C[C@](O)(C(=O)O)[C@@H](N)CN/C=C\CN)c2)CC1
InChIInChI=1S/C20H32N4O4/c1-14-3-5-16(6-4-14)28-17-7-10-24-15(11-17)12-20(27,19(25)26)18(22)13-23-9-2-8-21/h2,7,9-11,14,16,18,23,27H,3-6,8,12-13,21-22H2,1H3,(H,25,26)/b9-2-/t14?,16?,18-,20+/m0/s1
InChIKeyPJROILXXRRERLS-PQOUOHQDSA-N
XLogP0.79
TPSA143.72 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 50.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-4-[[(Z)-3-aminoprop-1-enyl]amino]-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid?
The IUPAC name of (2R,3S)-3-amino-4-[[(Z)-3-aminoprop-1-enyl]amino]-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid (CID 126762725) is (2R,3S)-3-amino-4-[[(Z)-3-aminoprop-1-enyl]amino]-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid.
What is the SMILES notation for (2R,3S)-3-amino-4-[[(Z)-3-aminoprop-1-enyl]amino]-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid?
The canonical SMILES for (2R,3S)-3-amino-4-[[(Z)-3-aminoprop-1-enyl]amino]-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid is CC1CCC(Oc2ccnc(C[C@](O)(C(=O)O)[C@@H](N)CN/C=C\CN)c2)CC1.
What is the InChIKey of (2R,3S)-3-amino-4-[[(Z)-3-aminoprop-1-enyl]amino]-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid?
The InChIKey is PJROILXXRRERLS-PQOUOHQDSA-N. The full InChI is InChI=1S/C20H32N4O4/c1-14-3-5-16(6-4-14)28-17-7-10-24-15(11-17)12-20(27,19(25)26)18(22)13-23-9-2-8-21/h2,7,9-11,14,16,18,23,27H,3-6,8,12-13,21-22H2,1H3,(H,25,26)/b9-2-/t14?,16?,18-,20+/m0/s1.
What are the key properties of (2R,3S)-3-amino-4-[[(Z)-3-aminoprop-1-enyl]amino]-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid?
(2R,3S)-3-amino-4-[[(Z)-3-aminoprop-1-enyl]amino]-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid has a molecular weight of 392.50 g/mol, XLogP of 0.79, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-amino-4-[[(Z)-3-aminoprop-1-enyl]amino]-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid is sourced from PubChem (CID 126762725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).