Thr-Leu-His

Name: Thr-Leu-His — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₆H₂₇N₅O₅ — CID 145458117

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

SMILESCC(C)C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O

InChIInChI=1S/C16H27N5O5/c1-8(2)4-11(20-15(24)13(17)9(3)22)14(23)21-12(16(25)26)5-10-6-18-7-19-10/h6-9,11-13,22H,4-5,17H2,1-3H3,(H,18,19)(H,20,24)(H,21,23)(H,25,26)/t9-,11+,12+,13+/m1/s1

InChIKeyXIULAFZYEKSGAJ-IXOXFDKPSA-N

MW369.42 g/mol

LogP-1.24

Rot. Bonds10

About Thr-Leu-His

Thr-Leu-His (PubChem CID 145458117) has the molecular formula C₁₆H₂₇N₅O₅ and a molecular weight of 369.42 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name	Thr-Leu-His
PubChem CID	145458117
Molecular Formula	C₁₆H₂₇N₅O₅
Molecular Weight	369.42 g/mol
Exact Mass	369.20
IUPAC Name	(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILES	CC(C)C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChI	InChI=1S/C16H27N5O5/c1-8(2)4-11(20-15(24)13(17)9(3)22)14(23)21-12(16(25)26)5-10-6-18-7-19-10/h6-9,11-13,22H,4-5,17H2,1-3H3,(H,18,19)(H,20,24)(H,21,23)(H,25,26)/t9-,11+,12+,13+/m1/s1
InChIKey	XIULAFZYEKSGAJ-IXOXFDKPSA-N
XLogP	-1.24
TPSA	170.43 Å²
H-Bond Donors	6
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	26
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	369.42
LogP ≤ 5	-1.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of Thr-Leu-His?

The IUPAC name of Thr-Leu-His (CID 145458117) is (2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

What is the SMILES notation for Thr-Leu-His?

The canonical SMILES for Thr-Leu-His is CC(C)C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of Thr-Leu-His?

The InChIKey is XIULAFZYEKSGAJ-IXOXFDKPSA-N. The full InChI is InChI=1S/C16H27N5O5/c1-8(2)4-11(20-15(24)13(17)9(3)22)14(23)21-12(16(25)26)5-10-6-18-7-19-10/h6-9,11-13,22H,4-5,17H2,1-3H3,(H,18,19)(H,20,24)(H,21,23)(H,25,26)/t9-,11+,12+,13+/m1/s1.

What are the key properties of Thr-Leu-His?

Thr-Leu-His has a molecular weight of 369.42 g/mol, XLogP of -1.24, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Thr-Leu-His is sourced from PubChem (CID 145458117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 145458117 — identifiers, structure, computed properties (public domain)

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