methyl (2S)-2-[[(2S,3R)-3,7-diamino-2-hydroxyheptanoyl]amino]-4-methylpentanoate

C14H29N3O4 — CID 15138893

IUPACmethyl (2S)-2-[[(2S,3R)-3,7-diamino-2-hydroxyheptanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CCCCN
InChIInChI=1S/C14H29N3O4/c1-9(2)8-11(14(20)21-3)17-13(19)12(18)10(16)6-4-5-7-15/h9-12,18H,4-8,15-16H2,1-3H3,(H,17,19)/t10-,11+,12+/m1/s1
InChIKeyUTZANZDVXKQHCJ-WOPDTQHZSA-N
MW303.40 g/mol
LogP-0.49
Rot. Bonds10

About methyl (2S)-2-[[(2S,3R)-3,7-diamino-2-hydroxyheptanoyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(2S,3R)-3,7-diamino-2-hydroxyheptanoyl]amino]-4-methylpentanoate (PubChem CID 15138893) has the molecular formula C14H29N3O4 and a molecular weight of 303.40 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S,3R)-3,7-diamino-2-hydroxyheptanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S,3R)-3,7-diamino-2-hydroxyheptanoyl]amino]-4-methylpentanoate
PubChem CID15138893
Molecular FormulaC14H29N3O4
Molecular Weight303.40 g/mol
Exact Mass303.22
IUPAC Namemethyl (2S)-2-[[(2S,3R)-3,7-diamino-2-hydroxyheptanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CCCCN
InChIInChI=1S/C14H29N3O4/c1-9(2)8-11(14(20)21-3)17-13(19)12(18)10(16)6-4-5-7-15/h9-12,18H,4-8,15-16H2,1-3H3,(H,17,19)/t10-,11+,12+/m1/s1
InChIKeyUTZANZDVXKQHCJ-WOPDTQHZSA-N
XLogP-0.49
TPSA127.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 5-0.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S,3R)-3,7-diamino-2-hydroxyheptanoyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(2S,3R)-3,7-diamino-2-hydroxyheptanoyl]amino]-4-methylpentanoate (CID 15138893) is methyl (2S)-2-[[(2S,3R)-3,7-diamino-2-hydroxyheptanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S,3R)-3,7-diamino-2-hydroxyheptanoyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(2S,3R)-3,7-diamino-2-hydroxyheptanoyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CCCCN.
What is the InChIKey of methyl (2S)-2-[[(2S,3R)-3,7-diamino-2-hydroxyheptanoyl]amino]-4-methylpentanoate?
The InChIKey is UTZANZDVXKQHCJ-WOPDTQHZSA-N. The full InChI is InChI=1S/C14H29N3O4/c1-9(2)8-11(14(20)21-3)17-13(19)12(18)10(16)6-4-5-7-15/h9-12,18H,4-8,15-16H2,1-3H3,(H,17,19)/t10-,11+,12+/m1/s1.
What are the key properties of methyl (2S)-2-[[(2S,3R)-3,7-diamino-2-hydroxyheptanoyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[(2S,3R)-3,7-diamino-2-hydroxyheptanoyl]amino]-4-methylpentanoate has a molecular weight of 303.40 g/mol, XLogP of -0.49, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S,3R)-3,7-diamino-2-hydroxyheptanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 15138893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).