(2S)-2-[[(2S)-2-(N-acetylanilino)propanoyl]amino]-6-aminohexanoic acid;acetyl chloride

C19H28ClN3O5 — CID 53471676

IUPAC(2S)-2-[[(2S)-2-(N-acetylanilino)propanoyl]amino]-6-aminohexanoic acid;acetyl chloride
SMILESCC(=O)Cl.CC(=O)N(c1ccccc1)[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C17H25N3O4.C2H3ClO/c1-12(20(13(2)21)14-8-4-3-5-9-14)16(22)19-15(17(23)24)10-6-7-11-18;1-2(3)4/h3-5,8-9,12,15H,6-7,10-11,18H2,1-2H3,(H,19,22)(H,23,24);1H3/t12-,15-;/m0./s1
InChIKeyOYZLSUBFCQJOFC-NXCSSKFKSA-N
MW413.90 g/mol
LogP1.90
Rot. Bonds9

About (2S)-2-[[(2S)-2-(N-acetylanilino)propanoyl]amino]-6-aminohexanoic acid;acetyl chloride

(2S)-2-[[(2S)-2-(N-acetylanilino)propanoyl]amino]-6-aminohexanoic acid;acetyl chloride (PubChem CID 53471676) has the molecular formula C19H28ClN3O5 and a molecular weight of 413.90 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(N-acetylanilino)propanoyl]amino]-6-aminohexanoic acid;acetyl chloride.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(N-acetylanilino)propanoyl]amino]-6-aminohexanoic acid;acetyl chloride
PubChem CID53471676
Molecular FormulaC19H28ClN3O5
Molecular Weight413.90 g/mol
Exact Mass413.17
IUPAC Name(2S)-2-[[(2S)-2-(N-acetylanilino)propanoyl]amino]-6-aminohexanoic acid;acetyl chloride
SMILESCC(=O)Cl.CC(=O)N(c1ccccc1)[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C17H25N3O4.C2H3ClO/c1-12(20(13(2)21)14-8-4-3-5-9-14)16(22)19-15(17(23)24)10-6-7-11-18;1-2(3)4/h3-5,8-9,12,15H,6-7,10-11,18H2,1-2H3,(H,19,22)(H,23,24);1H3/t12-,15-;/m0./s1
InChIKeyOYZLSUBFCQJOFC-NXCSSKFKSA-N
XLogP1.90
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.90
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-2-(N-[(2R)-2-aminopropanoyl]anilino)propanoyl]amino]-5-(carbamoylamino)pentanoic acid
CID 142697480
(2S)-6-amino-2-[[(2S)-6-amino-2-methylhexanoyl]amino]hexanoic acid
CID 118056357
acetyl chloride;6-amino-2-(benzylamino)hexanoic acid
CID 174530282
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 3036472
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 175735177
6-amino-2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]hexanoic acid;1,3-dichloropropan-2-one
CID 21125762
(2S)-7-amino-2-[[(2S)-2-aminopropanoyl]amino]heptanoic acid
CID 175695979
N-[(2R)-6-amino-1-(hydroxyamino)-1-oxohexan-2-yl]benzamide
CID 20646768
(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-aminohexanoic acid
CID 134687092
(2S)-6-amino-2-(phenoxyamino)hexanoic acid
CID 20593385
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoic acid
CID 11123224
(2S)-6-amino-2-[[4-(hydroxyamino)-2-methyl-4-oxobutanoyl]amino]hexanoic acid
CID 22804605

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(N-acetylanilino)propanoyl]amino]-6-aminohexanoic acid;acetyl chloride?
The IUPAC name of (2S)-2-[[(2S)-2-(N-acetylanilino)propanoyl]amino]-6-aminohexanoic acid;acetyl chloride (CID 53471676) is (2S)-2-[[(2S)-2-(N-acetylanilino)propanoyl]amino]-6-aminohexanoic acid;acetyl chloride.
What is the SMILES notation for (2S)-2-[[(2S)-2-(N-acetylanilino)propanoyl]amino]-6-aminohexanoic acid;acetyl chloride?
The canonical SMILES for (2S)-2-[[(2S)-2-(N-acetylanilino)propanoyl]amino]-6-aminohexanoic acid;acetyl chloride is CC(=O)Cl.CC(=O)N(c1ccccc1)[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-(N-acetylanilino)propanoyl]amino]-6-aminohexanoic acid;acetyl chloride?
The InChIKey is OYZLSUBFCQJOFC-NXCSSKFKSA-N. The full InChI is InChI=1S/C17H25N3O4.C2H3ClO/c1-12(20(13(2)21)14-8-4-3-5-9-14)16(22)19-15(17(23)24)10-6-7-11-18;1-2(3)4/h3-5,8-9,12,15H,6-7,10-11,18H2,1-2H3,(H,19,22)(H,23,24);1H3/t12-,15-;/m0./s1.
What are the key properties of (2S)-2-[[(2S)-2-(N-acetylanilino)propanoyl]amino]-6-aminohexanoic acid;acetyl chloride?
(2S)-2-[[(2S)-2-(N-acetylanilino)propanoyl]amino]-6-aminohexanoic acid;acetyl chloride has a molecular weight of 413.90 g/mol, XLogP of 1.90, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(N-acetylanilino)propanoyl]amino]-6-aminohexanoic acid;acetyl chloride is sourced from PubChem (CID 53471676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).