(2R,3S)-2-[(2-aminoacetyl)amino]-3-hydroxy-N-(3-methyl-4,5,6,7-tetrahydro-2H-indazol-6-yl)butanamide

C14H23N5O3 — CID 167798306

IUPAC(2R,3S)-2-[(2-aminoacetyl)amino]-3-hydroxy-N-(3-methyl-4,5,6,7-tetrahydro-2H-indazol-6-yl)butanamide
SMILESCc1[nH]nc2c1CCC(NC(=O)[C@H](NC(=O)CN)[C@H](C)O)C2
InChIInChI=1S/C14H23N5O3/c1-7-10-4-3-9(5-11(10)19-18-7)16-14(22)13(8(2)20)17-12(21)6-15/h8-9,13,20H,3-6,15H2,1-2H3,(H,16,22)(H,17,21)(H,18,19)/t8-,9?,13+/m0/s1
InChIKeyCKWVCVOUKIOMSW-JKPBMWFBSA-N
MW309.37 g/mol
LogP-1.48
Rot. Bonds5

About (2R,3S)-2-[(2-aminoacetyl)amino]-3-hydroxy-N-(3-methyl-4,5,6,7-tetrahydro-2H-indazol-6-yl)butanamide

(2R,3S)-2-[(2-aminoacetyl)amino]-3-hydroxy-N-(3-methyl-4,5,6,7-tetrahydro-2H-indazol-6-yl)butanamide (PubChem CID 167798306) has the molecular formula C14H23N5O3 and a molecular weight of 309.37 g/mol. Its IUPAC name is (2R,3S)-2-[(2-aminoacetyl)amino]-3-hydroxy-N-(3-methyl-4,5,6,7-tetrahydro-2H-indazol-6-yl)butanamide.

Molecular Properties

Compound Name(2R,3S)-2-[(2-aminoacetyl)amino]-3-hydroxy-N-(3-methyl-4,5,6,7-tetrahydro-2H-indazol-6-yl)butanamide
PubChem CID167798306
Molecular FormulaC14H23N5O3
Molecular Weight309.37 g/mol
Exact Mass309.18
IUPAC Name(2R,3S)-2-[(2-aminoacetyl)amino]-3-hydroxy-N-(3-methyl-4,5,6,7-tetrahydro-2H-indazol-6-yl)butanamide
SMILESCc1[nH]nc2c1CCC(NC(=O)[C@H](NC(=O)CN)[C@H](C)O)C2
InChIInChI=1S/C14H23N5O3/c1-7-10-4-3-9(5-11(10)19-18-7)16-14(22)13(8(2)20)17-12(21)6-15/h8-9,13,20H,3-6,15H2,1-2H3,(H,16,22)(H,17,21)(H,18,19)/t8-,9?,13+/m0/s1
InChIKeyCKWVCVOUKIOMSW-JKPBMWFBSA-N
XLogP-1.48
TPSA133.13 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 5-1.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(2-aminoacetyl)amino]-3-hydroxy-N-(3-methyl-4,5,6,7-tetrahydro-2H-indazol-6-yl)butanamide?
The IUPAC name of (2R,3S)-2-[(2-aminoacetyl)amino]-3-hydroxy-N-(3-methyl-4,5,6,7-tetrahydro-2H-indazol-6-yl)butanamide (CID 167798306) is (2R,3S)-2-[(2-aminoacetyl)amino]-3-hydroxy-N-(3-methyl-4,5,6,7-tetrahydro-2H-indazol-6-yl)butanamide.
What is the SMILES notation for (2R,3S)-2-[(2-aminoacetyl)amino]-3-hydroxy-N-(3-methyl-4,5,6,7-tetrahydro-2H-indazol-6-yl)butanamide?
The canonical SMILES for (2R,3S)-2-[(2-aminoacetyl)amino]-3-hydroxy-N-(3-methyl-4,5,6,7-tetrahydro-2H-indazol-6-yl)butanamide is Cc1[nH]nc2c1CCC(NC(=O)[C@H](NC(=O)CN)[C@H](C)O)C2.
What is the InChIKey of (2R,3S)-2-[(2-aminoacetyl)amino]-3-hydroxy-N-(3-methyl-4,5,6,7-tetrahydro-2H-indazol-6-yl)butanamide?
The InChIKey is CKWVCVOUKIOMSW-JKPBMWFBSA-N. The full InChI is InChI=1S/C14H23N5O3/c1-7-10-4-3-9(5-11(10)19-18-7)16-14(22)13(8(2)20)17-12(21)6-15/h8-9,13,20H,3-6,15H2,1-2H3,(H,16,22)(H,17,21)(H,18,19)/t8-,9?,13+/m0/s1.
What are the key properties of (2R,3S)-2-[(2-aminoacetyl)amino]-3-hydroxy-N-(3-methyl-4,5,6,7-tetrahydro-2H-indazol-6-yl)butanamide?
(2R,3S)-2-[(2-aminoacetyl)amino]-3-hydroxy-N-(3-methyl-4,5,6,7-tetrahydro-2H-indazol-6-yl)butanamide has a molecular weight of 309.37 g/mol, XLogP of -1.48, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(2-aminoacetyl)amino]-3-hydroxy-N-(3-methyl-4,5,6,7-tetrahydro-2H-indazol-6-yl)butanamide is sourced from PubChem (CID 167798306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).