2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]acetic acid

C11H21N3O5 — CID 145457779

IUPAC2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]acetic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](N)CO)C(=O)NCC(=O)O
InChIInChI=1S/C11H21N3O5/c1-3-6(2)9(11(19)13-4-8(16)17)14-10(18)7(12)5-15/h6-7,9,15H,3-5,12H2,1-2H3,(H,13,19)(H,14,18)(H,16,17)/t6-,7-,9-/m0/s1
InChIKeyIFPBAGJBHSNYPR-ZKWXMUAHSA-N
MW275.31 g/mol
LogP-1.96
Rot. Bonds8

About 2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]acetic acid

2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]acetic acid (PubChem CID 145457779) has the molecular formula C11H21N3O5 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]acetic acid
PubChem CID145457779
Molecular FormulaC11H21N3O5
Molecular Weight275.31 g/mol
Exact Mass275.15
IUPAC Name2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]acetic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](N)CO)C(=O)NCC(=O)O
InChIInChI=1S/C11H21N3O5/c1-3-6(2)9(11(19)13-4-8(16)17)14-10(18)7(12)5-15/h6-7,9,15H,3-5,12H2,1-2H3,(H,13,19)(H,14,18)(H,16,17)/t6-,7-,9-/m0/s1
InChIKeyIFPBAGJBHSNYPR-ZKWXMUAHSA-N
XLogP-1.96
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 5-1.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]acetic acid (CID 145457779) is 2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]acetic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](N)CO)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]acetic acid?
The InChIKey is IFPBAGJBHSNYPR-ZKWXMUAHSA-N. The full InChI is InChI=1S/C11H21N3O5/c1-3-6(2)9(11(19)13-4-8(16)17)14-10(18)7(12)5-15/h6-7,9,15H,3-5,12H2,1-2H3,(H,13,19)(H,14,18)(H,16,17)/t6-,7-,9-/m0/s1.
What are the key properties of 2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]acetic acid?
2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]acetic acid has a molecular weight of 275.31 g/mol, XLogP of -1.96, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]acetic acid is sourced from PubChem (CID 145457779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).